skip to content

Cambridge Public Health

 

Director of Unilever Centre for Molecular Science Informatics

Publications from Elements

Journal articles

2023

  • Boby, ML., Fearon, D., Ferla, M., Filep, M., Koekemoer, L., Robinson, MC., COVID Moonshot Consortium‡, , Chodera, JD., Lee, AA., London, N., von Delft, A., von Delft, F., Achdout, H., Aimon, A., Alonzi, DS., Arbon, R., Aschenbrenner, JC., Balcomb, BH., Bar-David, E., Barr, H., Ben-Shmuel, A., Bennett, J., Bilenko, VA., Borden, B., Boulet, P., Bowman, GR., Brewitz, L., Brun, J., Bvnbs, S., Calmiano, M., Carbery, A., Carney, DW., Cattermole, E., Chang, E., Chernyshenko, E., Clyde, A., Coffland, JE., Cohen, G., Cole, JC., Contini, A., Cox, L., Croll, TI., Cvitkovic, M., De Jonghe, S., Dias, A., Donckers, K., Dotson, DL., Douangamath, A., Duberstein, S., Dudgeon, T., Dunnett, LE., Eastman, P., Erez, N., Eyermann, CJ., Fairhead, M., Fate, G., Fedorov, O., Fernandes, RS., Ferrins, L., Foster, R., Foster, H., Fraisse, L., Gabizon, R., García-Sastre, A., Gawriljuk, VO., Gehrtz, P., Gileadi, C., Giroud, C., Glass, WG., Glen, RC., Glinert, I., Godoy, AS., Gorichko, M., Gorrie-Stone, T., Griffen, EJ., Haneef, A., Hassell Hart, S., Heer, J., Henry, M., Hill, M., Horrell, S., Huang, QYJ., Huliak, VD., Hurley, MFD., Israely, T., Jajack, A., Jansen, J., Jnoff, E., Jochmans, D., John, T., Kaminow, B., Kang, L., Kantsadi, AL., Kenny, PW., Kiappes, JL., Kinakh, SO., Kovar, B., Krojer, T., La, VNT., Laghnimi-Hahn, S., Lefker, BA., Levy, H., Lithgo, RM., Logvinenko, IG., Lukacik, P., Macdonald, HB., MacLean, EM., Makower, LL., Malla, TR., Marples, PG., Matviiuk, T., McCorkindale, W., McGovern, BL., Melamed, S., Melnykov, KP., Michurin, O., Miesen, P., Mikolajek, H., Milne, BF., Minh, D., Morris, A., Morris, GM., Morwitzer, MJ., Moustakas, D., Mowbray, CE., Nakamura, AM., Neto, JB., Neyts, J., Nguyen, L., Noske, GD., Oleinikovas, V., Oliva, G., Overheul, GJ., Owen, CD., Pai, R., Pan, J., Paran, N., Payne, AM., Perry, B., Pingle, M., Pinjari, J., Politi, B., Powell, A., Pšenák, V., Pulido, I., Puni, R., Rangel, VL., Reddi, RN., Rees, P., Reid, SP., Reid, L., Resnick, E., Ripka, EG., Robinson, RP., Rodriguez-Guerra, J., Rosales, R., Rufa, DA., Saar, K., Saikatendu, KS., Salah, E., Schaller, D., Scheen, J., Schiffer, CA., Schofield, CJ., Shafeev, M., Shaikh, A., Shaqra, AM., Shi, J., Shurrush, K., Singh, S., Sittner, A., Sjö, P., Skyner, R., Smalley, A., Smeets, B., Smilova, MD., Solmesky, LJ., Spencer, J., Strain-Damerell, C., Swamy, V., Tamir, H., Taylor, JC., Tennant, RE., Thompson, W., Thompson, A., Tomásio, S., Tomlinson, CWE., Tsurupa, IS., Tumber, A., Vakonakis, I., van Rij, RP., Vangeel, L., Varghese, FS., Vaschetto, M., Vitner, EB., Voelz, V., Volkamer, A., Walsh, MA., Ward, W., Weatherall, C., Weiss, S., White, KM., Wild, CF., Witt, KD., Wittmann, M., Wright, N., Yahalom-Ronen, Y., Yilmaz, NK., Zaidmann, D., Zhang, I., Zidane, H., Zitzmann, N. and Zvornicanin, SN., 2023. Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, v. 382
    Doi: http://doi.org/10.1126/science.abo7201
  • 2022

  • Jansen, J., Reimer, KC., Nagai, JS., Varghese, FS., Overheul, GJ., de Beer, M., Roverts, R., Daviran, D., Fermin, LAS., Willemsen, B., Beukenboom, M., Djudjaj, S., von Stillfried, S., van Eijk, LE., Mastik, M., Bulthuis, M., Dunnen, WD., van Goor, H., Hillebrands, J-L., Triana, SH., Alexandrov, T., Timm, M-C., van den Berge, BT., van den Broek, M., Nlandu, Q., Heijnert, J., Bindels, EMJ., Hoogenboezem, RM., Mooren, F., Kuppe, C., Miesen, P., Grünberg, K., Ijzermans, T., Steenbergen, EJ., Czogalla, J., Schreuder, MF., Sommerdijk, N., Akiva, A., Boor, P., Puelles, VG., Floege, J., Huber, TB., COVID Moonshot consortium, , van Rij, RP., Costa, IG., Schneider, RK., Smeets, B. and Kramann, R., 2022. SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids. Cell Stem Cell, v. 29
    Doi: http://doi.org/10.1016/j.stem.2021.12.010
  • 2021

  • Iacovacci, J., Lin, W., Griffin, JL. and Glen, RC., 2021. IonFlow: a galaxy tool for the analysis of ionomics data sets. Metabolomics, v. 17
    Doi: http://doi.org/10.1007/s11306-021-01841-z
  • Hoyles, L., Pontifex, MG., Rodriguez-Ramiro, I., Anis-Alavi, MA., Jelane, KS., Snelling, T., Solito, E., Fonseca, S., Carvalho, AL., Carding, SR., Müller, M., Glen, RC., Vauzour, D. and McArthur, S., 2021. Regulation of blood-brain barrier integrity by microbiome-associated methylamines and cognition by trimethylamine N-oxide. Microbiome, v. 9
    Doi: http://doi.org/10.1186/s40168-021-01181-z
  • Ingwersen, T., Linnenberg, C., D'Acunto, E., Temori, S., Paolucci, I., Wasilewski, D., Mohammadi, B., Kirchmair, J., Glen, RC., Miranda, E., Glatzel, M. and Galliciotti, G., 2021. G392E neuroserpin causing the dementia FENIB is secreted from cells but is not synaptotoxic. Sci Rep, v. 11
    Doi: http://doi.org/10.1038/s41598-021-88090-1
  • Peluso, A., Glen, R. and Ebbels, TMD., 2021. Multiple-testing correction in metabolome-wide association studies. BMC Bioinformatics, v. 22
    Doi: http://doi.org/10.1186/s12859-021-03975-2
  • Ashrafian, H., Sounderajah, V., Glen, R., Ebbels, T., Blaise, BJ., Kalra, D., Kultima, K., Spjuth, O., Tenori, L., Salek, RM., Kale, N., Haug, K., Schober, D., Rocca-Serra, P., O'Donovan, C., Steinbeck, C., Cano, I., de Atauri, P. and Cascante, M., 2021. Metabolomics: The Stethoscope for the Twenty-First Century. Med Princ Pract, v. 30
    Doi: http://doi.org/10.1159/000513545
  • Kalash, L., Winfield, I., Safitri, D., Bermudez, M., Carvalho, S., Glen, R., Ladds, G. and Bender, A., 2021. Structure-based identification of dual ligands at the A2AR and PDE10A with anti-proliferative effects in lung cancer cell-lines. J Cheminform, v. 13
    Doi: http://doi.org/10.1186/s13321-021-00492-5
  • 2020 (Accepted for publication)

  • Read, C., Nyimanu, D., Yang, P., Kuc, R., Williams, T., Fitzpatrick, C., Foster, RF., Glen, R., Maguire, J. and Davenport, A., 2020 (Accepted for publication). The G Protein Biased Small Molecule Apelin Agonist CMF-019 is Disease Modifying in 1 Endothelial Cell Apoptosis In vitro and Induces Vasodilatation without Desensitisation In vivo Frontiers in Pharmacology,
  • Liu, K-D., Acharjee, A., Hinz, C., Liggi, S., Murgia, A., Denes, J., Gulston, MK., Wang, X., Chu, Y., West, JA., Glen, RC., Roberts, LD., Murray, AJ. and Griffin, JL., 2020 (Accepted for publication). The consequences of lipid remodelling of adipocyte membranes being functionally distinct from lipid storage in obesity Journal of Proteome Research,
    Doi: http://doi.org/10.1021/acs.jproteome.9b00894
  • 2020

  • Robinson, MC., Glen, RC. and Lee, AA., 2020. Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction. J Comput Aided Mol Des, v. 34
    Doi: http://doi.org/10.1007/s10822-019-00274-0
  • Iacovacci, J., Peluso, A., Ebbels, T., Ralser, M. and Glen, RC., 2020. Extraction and Integration of Genetic Networks from Short-Profile Omic Data Sets. Metabolites, v. 10
    Doi: http://doi.org/10.3390/metabo10110435
  • Koundouros, N., Karali, E., Tripp, A., Valle, A., Inglese, P., Perry, NJS., Magee, DJ., Anjomani Virmouni, S., Elder, GA., Tyson, AL., Dória, ML., van Weverwijk, A., Soares, RF., Isacke, CM., Nicholson, JK., Glen, RC., Takats, Z. and Poulogiannis, G., 2020. Metabolic Fingerprinting Links Oncogenic PIK3CA with Enhanced Arachidonic Acid-Derived Eicosanoids. Cell, v. 181
    Doi: http://doi.org/10.1016/j.cell.2020.05.053
  • 2019 (Accepted for publication)

  • Davenport, A., Read, C., Nyimanu, D., Williams, T., Huggins, D., Sulentic, P., Macrae, R., Yang, P., Glen, R. and Maguire, J., 2019 (Accepted for publication). International Union of Basic and Clinical Pharmacology XXX. Structure and pharmacology of the apelin receptor with a recommendation that Elabela/Toddler is a second endogenous peptide ligand. Pharmacological Reviews, v. 71
    Doi: http://doi.org/10.1124/pr.119.017533
  • Li, W., Tong, Z., Guo, J., Glen, R. and Morrell, N., 2019 (Accepted for publication). A Bone Morphogenetic Protein (BMP)-derived Peptide Based on the Type I Receptor-binding Site Modifies Cell-type Dependent BMP Signalling Scientific Reports,
  • Davenport, AP., Yang, P., Read, C., Kuc, R., Nyimanu, D., Williams, T., Crosby, A., Buonincontri, G., Southwood, M., Sawiak, S., Morrell, N. and Maguire, J., 2019 (Accepted for publication). Novel Cyclic Biased Agonist of the Apelin Receptor, MM07, is Disease Modifying in the Rat Monocrotaline Model of Pulmonary Arterial Hypertension British Journal of Pharmacology,
  • Davenport, A., Read, C., Yang, P., Kuc, R., Nyimanu, D., Williams, T., Glen, R., Holt, L., Haren, A., Smart, A. and Maguire, J., 2019 (Accepted for publication). Apelin peptides linked to anti-serum albumin domain antibodies retain affinity in vitro and are efficacious receptor agonists in vivo. Basic & Clinical Pharmacology & Toxicology,
  • 2019

  • Sands, CJ., Wolfer, AM., Correia, GDS., Sadawi, N., Ahmed, A., Jiménez, B., Lewis, MR., Glen, RC., Nicholson, JK. and Pearce, JTM., 2019. The nPYc-Toolbox, a Python module for the pre-processing, quality-control and analysis of metabolic profiling datasets. Bioinformatics, v. 35
    Doi: http://doi.org/10.1093/bioinformatics/btz566
  • Inglese, P., Correia, G., Takats, Z., Nicholson, JK. and Glen, RC., 2019. SPUTNIK: an R package for filtering of spatially related peaks in mass spectrometry imaging data. Bioinformatics, v. 35
    Doi: http://doi.org/10.1093/bioinformatics/bty622
  • Gao, J., Sadawi, N., Karaman, I., Pearce, JTM., Moreno, P., Larsson, A., Capuccini, M., Elliott, P., Nicholson, JK., Ebbels, TMD. and Glen, R., 2019. Metabolomics in the Cloud: Scaling Computational Tools to Big Data
  • Dube, N., Marzinek, JK., Glen, RC. and Bond, PJ., 2019. The structural basis for membrane assembly of immunoreceptor signalling complexes. J Mol Model, v. 25
    Doi: http://doi.org/10.1007/s00894-019-4165-6
  • Peters, K., Bradbury, J., Bergmann, S., Capuccini, M., Cascante, M., de Atauri, P., Ebbels, TMD., Foguet, C., Glen, R., Gonzalez-Beltran, A., Günther, UL., Handakas, E., Hankemeier, T., Haug, K., Herman, S., Holub, P., Izzo, M., Jacob, D., Johnson, D., Jourdan, F., Kale, N., Karaman, I., Khalili, B., Emami Khonsari, P., Kultima, K., Lampa, S., Larsson, A., Ludwig, C., Moreno, P., Neumann, S., Novella, JA., O'Donovan, C., Pearce, JTM., Peluso, A., Piras, ME., Pireddu, L., Reed, MAC., Rocca-Serra, P., Roger, P., Rosato, A., Rueedi, R., Ruttkies, C., Sadawi, N., Salek, RM., Sansone, S-A., Selivanov, V., Spjuth, O., Schober, D., Thévenot, EA., Tomasoni, M., van Rijswijk, M., van Vliet, M., Viant, MR., Weber, RJM., Zanetti, G. and Steinbeck, C., 2019. PhenoMeNal: processing and analysis of metabolomics data in the cloud. Gigascience, v. 8
    Doi: http://doi.org/10.1093/gigascience/giy149
  • Inglese, P., Correia, G., Pruski, P., Glen, RC. and Takats, Z., 2019. Colocalization features for classification of tumors using desorption electrospray ionization mass spectrometry imaging. Anal Chem,
    Doi: http://doi.org/10.1021/acs.analchem.8b05598
  • 2018 (Accepted for publication)

  • Kalash, L., Cresser-Brown, J., Habchi, J., Morgan, C., Miller, D., Glen, R., Allemann, R. and Bender, A., 2018 (Accepted for publication). Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space European Journal of Medicinal Chemistry,
    Doi: http://doi.org/10.1016/j.ejmech.2018.08.049
  • 2018

  • Hoyles, L., Snelling, T., Umlai, U-K., Nicholson, JK., Carding, SR., Glen, RC. and McArthur, S., 2018. Microbiome-host systems interactions: protective effects of propionate upon the blood-brain barrier. Microbiome, v. 6
    Doi: http://doi.org/10.1186/s40168-018-0439-y
  • Peluso, A., Glen, R. and Ebbels, T., 2018. Estimation of permutation-based metabolome-wide significance thresholds
    Doi: http://doi.org/10.1101/478370
  • 2017 (No publication date)

  • Afzal, AM., Mussa, HY., Turner, RE., Bender, A. and Glen, RC., 2017 (No publication date). Target Fishing: A Single-Label or Multi-Label Problem? arXiv,
  • 2017 (Accepted for publication)

  • Kalash, L., 2017 (Accepted for publication). Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases Journal of Cheminformatics,
    Doi: http://doi.org/10.1186/s13321-017-0249-4
  • Yang, P., Read, C., Kuc, RE., Buonincontri, G., Southwood, M., Torella, R., Upton, PD., Crosby, A., Sawiak, SJ., Carpenter, TA., Glen, RC., Morrell, NW., Maguire, JJ. and Davenport, AP., 2017 (Accepted for publication). Elabela/Toddler is an Endogenous Agonist of the Apelin APJ Receptor in the Adult Cardiovascular System, and Exogenous Administration of the Peptide Compensates for the Downregulation of its Expression in Pulmonary Arterial Hypertension Circulation,
    Doi: http://doi.org/10.1161/CIRCULATIONAHA.116.023218
  • Inglese, P., McKenzie, JS., Mroz, A., Kinross, J., Veselkov, K., Holmes, E., Takats, Z., Nicholson, JK. and Glen, RC., 2017 (Accepted for publication). Deep learning and 3D-DESI imaging reveal the hidden metabolic heterogeneity of cancer Chemical Science, v. 8
    Doi: http://doi.org/10.1039/C6SC03738K
  • Harford-Wright, E., Andre-Gregoire, G., Jacobs, KA., Treps, L., Le Gonidec, S., Leclair, HM., Gonzalez-Diest, S., Roux, Q., Guillonneau, F., Loussouarn, D., Oliver, L., Vallette, FM., Foufelle, F., Valet, P., Davenport, AP., Glen, RC., Bidere, N. and Gavard, J., 2017 (Accepted for publication). Pharmacological targeting of apelin impairs glioblastoma growth Brain,
    Doi: http://doi.org/10.1093/brain/awx253
  • Inglese, P., Alexander, JL., Mroz, A., Takats, Z. and Glen, R., 2017 (Accepted for publication). Variational autoencoders for tissue heterogeneity exploration from (almost) no preprocessed mass spectrometry imaging data arXiv,
  • 2017

  • Hoyles, L., Snelling, T., Umlai, U-K., Nicholson, J., Carding, S., Glen, R. and McArthur, S., 2017. Microbiome–host systems interactions: Protective effects of propionate upon the blood–brain barrier
    Doi: http://doi.org/10.1101/170548
  • Yang, P., Kuc, RE., Brame, AL., Dyson, A., Singer, M., Glen, RC., Cheriyan, J., Wilkinson, IB., Davenport, AP. and Maguire, JJ., 2017. [Pyr¹]Apelin-13(₁-₁₂) Is a Biologically Active ACE2 Metabolite of the Endogenous Cardiovascular Peptide [Pyr¹]Apelin-13 Frontiers in Neuroscience, v. 11
    Doi: http://doi.org/10.3389/fnins.2017.00092
  • Cooper, S., Barr, AR., Glen, R. and Bakal, C., 2017. NucliTrack: An integrated nuclei tracking application Bioinformatics,
    Doi: http://doi.org/10.1093/bioinformatics/btx404
  • 2016

  • Allen, CHG., Koutsoukas, A., Cortés-Ciriano, I., Murrell, DS., Malliavin, TE., Glen, RC. and Bender, A., 2016. Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data. Toxicol Res (Camb), v. 5
    Doi: http://doi.org/10.1039/c5tx00406c
  • Glen, RC., Galloway, WRJD., Spring, DR. and Liwiki, G., 2016. Multiple-parameter Optimization in Drug Discovery: Example of the 5-HT1B GPCR. Mol Inform, v. 35
    Doi: http://doi.org/10.1002/minf.201600056
  • Read, C., Fitzpatrick, CM., Yang, P., Kuc, RE., Maguire, JJ., Glen, RC., Foster, RE. and Davenport, AP., 2016. Cardiac action of the first G protein biased small molecule apelin agonist. Biochem Pharmacol, v. 116
    Doi: http://doi.org/10.1016/j.bcp.2016.07.018
  • Ain, QU., Owen, RM., Omoto, K., Torella, R., Bulusu, KC., Pryde, DC., Glen, RC., Fuchs, JE. and Bender, A., 2016. Analysis of Differential Efficacy and Affinity of GABAA (α1/α2) Selective Modulators. Mol Pharm, v. 13
    Doi: http://doi.org/10.1021/acs.molpharmaceut.6b00813
  • Weber, RJM., Lawson, TN., Salek, RM., Ebbels, TMD., Glen, RC., Goodacre, R., Griffin, JL., Haug, K., Koulman, A., Moreno, P., Ralser, M., Steinbeck, C., Dunn, WB. and Viant, MR., 2016. Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy Metabolomics, v. 13
    Doi: http://doi.org/10.1007/s11306-016-1147-x
  • Fechner, U., de Graaf, C., Torda, AE., Güssregen, S., Evers, A., Matter, H., Hessler, G., Richmond, NJ., Schmidtke, P., Segler, MHS., Waller, MP., Pleik, S., Shea, J-E., Levine, Z., Mullen, R., van den Broek, K., Epple, M., Kuhn, H., Truszkowski, A., Zielesny, A., Fraaije, JH., Gracia, RS., Kast, SM., Bulusu, KC., Bender, A., Yosipof, A., Nahum, O., Senderowitz, H., Krotzky, T., Schulz, R., Wolber, G., Bietz, S., Rarey, M., Zimmermann, MO., Lange, A., Ruff, M., Heidrich, J., Onlia, I., Exner, TE., Boeckler, FM., Bermudez, M., Firaha, DS., Hollóczki, O., Kirchner, B., Tautermann, CS., Volkamer, A., Eid, S., Turk, S., Rippmann, F., Fulle, S., Saleh, N., Saladino, G., Gervasio, FL., Haensele, E., Banting, L., Whitley, DC., Oliveira Santos, JS-D., Bureau, R., Clark, T., Sandmann, A., Lanig, H., Kibies, P., Heil, J., Hoffgaard, F., Frach, R., Engel, J., Smith, S., Basu, D., Rauh, D., Kohlbacher, O., Boeckler, FM., Essex, JW., Bodnarchuk, MS., Ross, GA., Finkelmann, AR., Göller, AH., Schneider, G., Husch, T., Schütter, C., Balducci, A., Korth, M., Ntie-Kang, F., Günther, S., Sippl, W., Mbaze, LM., Ntie-Kang, F., Simoben, CV., Lifongo, LL., Ntie-Kang, F., Judson, P., Barilla, J., Lokajíček, MV., Pisaková, H., Simr, P., Kireeva, N., Petrov, A., Ostroumov, D., Solovev, VP., Pervov, VS., Friedrich, N-O., Sommer, K., Rarey, M., Kirchmair, J., Proschak, E., Weber, J., Moser, D., Kalinowski, L., Achenbach, J., Mackey, M., Cheeseright, T., Renner, G., Renner, G., Schmidt, TC., Schram, J., Egelkraut-Holtus, M., van Oeyen, A., Kalliokoski, T., Fourches, D., Ibezim, A., Mbah, CJ., Adikwu, UM., Nwodo, NJ., Steudle, A., Masek, BB., Nagy, S., Baker, D., Soltanshahi, F., Dorfman, R., Dubrucq, K., Patel, H., Koch, O., Mrugalla, F., Kast, SM., Ain, QU., Fuchs, JE., Owen, RM., Omoto, K., Torella, R., Pryde, DC., Glen, R., Bender, A., Hošek, P., Spiwok, V., Mervin, LH., Barrett, I., Firth, M., Murray, DC., McWilliams, L., Cao, Q., Engkvist, O., Warszycki, D., Śmieja, M., Bojarski, AJ., Aniceto, N., Freitas, A., Ghafourian, T., Herrmann, G., Eigner-Pitto, V., Naß, A., Kurczab, R., Bojarski, AJ., Lange, A., Günther, MB., Hennig, S., Büttner, FM., Schall, C., Sievers-Engler, A., Ansideri, F., Koch, P., Stehle, T., Laufer, S., Böckler, FM., Zdrazil, B., Montanari, F., Ecker, GF., Grebner, C., Hogner, A., Ulander, J., Edman, K., Guallar, V., Tyrchan, C., Ulander, J., Tyrchan, C., Klute, W., Bergström, F., Kramer, C., Nguyen, QD., Frach, R., Kibies, P., Strohfeldt, S., Böttcher, S., Pongratz, T., Horinek, D., Kast, SM., Rupp, B., Al-Yamori, R., Lisurek, M., Kühne, R., Furtado, F., van den Broek, K., Wessjohann, L., Mathea, M., Baumann, K., Mohamad-Zobir, SZ., Fu, X., Fan, T-P., Bender, A., Kuhn, MA., Sotriffer, CA., Zoufir, A., Li, X., Mervin, L., Berg, E., Polokoff, M., Ihlenfeldt, WD., Ihlenfeldt, WD., Pretzel, J., Alhalabi, Z., Fraczkiewicz, R., Waldman, M., Clark, RD., Shaikh, N., Garg, P., Kos, A., Himmler, H-J., Sandmann, A., Jardin, C., Sticht, H., Steinbrecher, TB., Dahlgren, M., Cappel, D., Lin, T., Wang, L., Krilov, G., Abel, R., Friesner, R., Sherman, W., Pöhner, IA., Panecka, J., Wade, RC., Bietz, S., Schomburg, KT., Hilbig, M., Rarey, M., Jäger, C., Wieczorek, V., Westerhoff, LM., Borbulevych, OY., Demuth, H-U., Buchholz, M., Schmidt, D., Rickmeyer, T., Krotzky, T., Kolb, P., Mittal, S., Sánchez-García, E., Nogueira, MS., Oliveira, TB., da Costa, FB. and Schmidt, TJ., 2016. 11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015. J Cheminform, v. 8
    Doi: http://doi.org/10.1186/s13321-016-0119-5
  • 2015

  • Braun, H., Kirchmair, J., Williamson, MJ., Makarov, VA., Riabova, OB., Glen, RC., Sauerbrei, A. and Schmidtke, M., 2015. Molecular mechanism of a specific capsid binder resistance caused by mutations outside the binding pocket. Antiviral Res, v. 123
    Doi: http://doi.org/10.1016/j.antiviral.2015.09.009
  • Mussa, HY., Mitchell, JBO. and Glen, RC., 2015. A note on utilising binary features as ligand descriptors. J Cheminform, v. 7
    Doi: http://doi.org/10.1186/s13321-015-0105-3
  • Brame, AL., Maguire, JJ., Yang, P., Dyson, A., Torella, R., Cheriyan, J., Singer, M., Glen, RC., Wilkinson, IB. and Davenport, AP., 2015. Design, characterization, and first-in-human study of the vascular actions of a novel biased apelin receptor agonist. Hypertension, v. 65
    Doi: http://doi.org/10.1161/HYPERTENSIONAHA.114.05099
  • Fuchs, JE., Bender, A. and Glen, RC., 2015. Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge. Mol Inform, v. 34
    Doi: http://doi.org/10.1002/minf.201400166
  • Kirchmair, J., Göller, AH., Lang, D., Kunze, J., Testa, B., Wilson, ID., Glen, RC. and Schneider, G., 2015. Predicting drug metabolism: experiment and/or computation? Nat Rev Drug Discov, v. 14
    Doi: http://doi.org/10.1038/nrd4581
  • Kirchmair, J., Göller, AH., Lang, D., Kunze, J., Testa, B., Wilson, ID., Glen, RC. and Schneider, G., 2015. Predicting drug metabolism: Experiment and/or computation? Nature Reviews Drug Discovery, v. 14
    Doi: http://doi.org/10.1038/nrd4581
  • Afzal, AM., Mussa, HY., Turner, RE., Bender, A. and Glen, RC., 2015. A multi-label approach to target prediction taking ligand promiscuity into account. J Cheminform, v. 7
    Doi: http://doi.org/10.1186/s13321-015-0071-9
  • Mussa, HY., Marcus, D., Mitchell, JBO. and Glen, RC., 2015. Verifying the fully "Laplacianised" posterior Naïve Bayesian approach and more. J Cheminform, v. 7
    Doi: http://doi.org/10.1186/s13321-015-0075-5
  • Mak, L., Marcus, D., Howlett, A., Yarova, G., Duchateau, G., Klaffke, W., Bender, A. and Glen, RC., 2015. Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, v. 7
    Doi: http://doi.org/10.1186/s13321-015-0083-5
  • Murrell, DS., Cortes-Ciriano, I., van Westen, GJP., Stott, IP., Bender, A., Malliavin, TE. and Glen, RC., 2015. Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules. J Cheminform, v. 7
    Doi: http://doi.org/10.1186/s13321-015-0086-2
  • 2014

  • Tyzack, JD., Mussa, HY., Williamson, MJ., Kirchmair, J. and Glen, RC., 2014. Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers. J Cheminform, v. 6
    Doi: http://doi.org/10.1186/1758-2946-6-29
  • Koutsoukas, A., Lowe, R., KalantarMotamedi, Y., Mussa, HY., Klaffke, W., Mitchell, JB., Glen, RC. and Bender, A., 2014. Erratum for "In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window". J Chem Inf Model, v. 54
    Doi: http://doi.org/10.1021/ci500255v
  • Tyzack, JD. and Glen, RC., 2014. Investigating and Predicting how Biology Changes Molecules and Their Properties. Mol Inform, v. 33
    Doi: http://doi.org/10.1002/minf.201400031
  • Torella, R., Li, J., Kinrade, E., Cerda-Moya, G., Contreras, AN., Foy, R., Stojnic, R., Glen, RC., Kovall, RA., Adryan, B. and Bray, SJ., 2014. A combination of computational and experimental approaches identifies DNA sequence constraints associated with target site binding specificity of the transcription factor CSL. Nucleic Acids Res, v. 42
    Doi: http://doi.org/10.1093/nar/gku730
  • Liggi, S., Drakakis, G., Koutsoukas, A., Cortes-Ciriano, I., Martínez-Alonso, P., Malliavin, TE., Velazquez-Campoy, A., Brewerton, SC., Bodkin, MJ., Evans, DA., Glen, RC., Carrodeguas, JA. and Bender, A., 2014. Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts. Future Med Chem, v. 6
    Doi: http://doi.org/10.4155/fmc.14.137
  • Koutsoukas, A., Paricharak, S., Galloway, WRJD., Spring, DR., Ijzerman, AP., Glen, RC., Marcus, D. and Bender, A., 2014. How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space. J Chem Inf Model, v. 54
    Doi: http://doi.org/10.1021/ci400469u
  • 2013

  • Mak, L., Liggi, S., Tan, L., Kusonmano, K., Rollinger, JM., Koutsoukas, A., Glen, RC. and Kirchmair, J., 2013. Anti-cancer drug development: computational strategies to identify and target proteins involved in cancer metabolism. Curr Pharm Des, v. 19
  • Koutsoukas, A., Torella, R., Drakakis, G., Bender, A. and Glen, RC., 2013. Relating GPCRs pharmacological space based on ligands chemical similarities Journal of cheminformatics, v. 5
  • Koutsoukas, A., Lowe, R., Kalantarmotamedi, Y., Mussa, HY., Klaffke, W., Mitchell, JBO., Glen, RC. and Bender, A., 2013. In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window. J Chem Inf Model, v. 53
    Doi: http://doi.org/10.1021/ci300435j
  • Cortes-Ciriano, I., Koutsoukas, A., Abian, O., Glen, RC., Velazquez-Campoy, A. and Bender, A., 2013. Experimental validation of in silico target predictions on synergistic protein targets MedChemComm, v. 4
    Doi: http://doi.org/10.1039/c2md20286g
  • Fauzi, FM., Koutsoukas, A., Lowe, R., Joshi, K., Fan, TP., Glen, RC. and Bender, A., 2013. Linking Ayurveda and Western medicine by integrative analysis Journal of Ayurveda and Integrative Medicine, v. 4
    Doi: http://doi.org/10.4103/0975-9476.113882
  • Mohd Fauzi, F., Koutsoukas, A., Lowe, R., Joshi, K., Fan, T-P., Glen, RC. and Bender, A., 2013. Chemogenomics approaches to rationalizing the mode-of-action of traditional Chinese and Ayurvedic medicines. J Chem Inf Model, v. 53
    Doi: http://doi.org/10.1021/ci3005513
  • Mussa, HY., Mitchell, JB. and Glen, RC., 2013. Full "Laplacianised" posterior naive Bayesian algorithm. J Cheminform, v. 5
    Doi: http://doi.org/10.1186/1758-2946-5-37
  • Kirchmair, J., Howlett, A., Peironcely, JE., Murrell, DS., Williamson, MJ., Adams, SE., Hankemeier, T., van Buren, L., Duchateau, G., Klaffke, W. and Glen, RC., 2013. How do metabolites differ from their parent molecules and how are they excreted? J Chem Inf Model, v. 53
    Doi: http://doi.org/10.1021/ci300487z
  • Mussa, HY., Mitchell, JBO. and Glen, RC., 2013. Full "laplacianised" posterior naive Bayesian algorithm Journal of Cheminformatics, v. 5
    Doi: http://doi.org/10.1186/1758-2946-5-37
  • Nguyen, HP., Koutsoukas, A., Mohd Fauzi, F., Drakakis, G., Maciejewski, M., Glen, RC. and Bender, A., 2013. Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space. Chem Biol Drug Des, v. 82
    Doi: http://doi.org/10.1111/cbdd.12155
  • Kirchmair, J., Howlett, A., Peironcely, J., Murrell, DS., Williamson, M., Adams, SE., Hankemeier, T., van Buren, L., Duchateau, G., Klaffke, W. and Glen, RC., 2013. Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules Journal of Cheminformatics, v. 5
    Doi: 10.1186/1758-2946-5-s1-o12
  • Tyzack, JD., Williamson, MJ., Torella, R. and Glen, RC., 2013. Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis. J Chem Inf Model, v. 53
    Doi: http://doi.org/10.1021/ci400058s
  • Kirchmair, J., Williamson, MJ., Afzal, AM., Tyzack, JD., Choy, APK., Howlett, A., Rydberg, P. and Glen, RC., 2013. FAst MEtabolizer (FAME): A rapid and accurate predictor of sites of metabolism in multiple species by endogenous enzymes. J Chem Inf Model, v. 53
    Doi: http://doi.org/10.1021/ci400503s
  • 2012

  • Townsend, JA., Glen, RC. and Mussa, HY., 2012. Note on naive Bayes based on binary descriptors in cheminformatics. J Chem Inf Model, v. 52
    Doi: http://doi.org/10.1021/ci200303m
  • Orchard, S., Al-Lazikani, B., Bryant, S., Clark, D., Calder, E., Dix, I., Engkvist, O., Forster, M., Gaulton, A., Gilson, M., Glen, R., Grigorov, M., Hammond-Kosack, K., Harland, L., Hopkins, A., Larminie, C., Lynch, N., Mann, RK., Murray-Rust, P., Piparo, EL., Southan, C., Steinbeck, C., Wishart, D., Hermjakob, H., Overington, J. and Thornton, J., 2012. Shouldn't enantiomeric purity be included in the 'minimum information about a bioactive entity? Response from the MIABE group. Nat Rev Drug Discov, v. 11
    Doi: http://doi.org/10.1038/nrd3503-c2
  • Wang, Z., Mussa, HY., Lowe, R., Glen, RC. and Yan, A., 2012. Probability based hERG blocker classifiers Molecular Informatics, v. 31
    Doi: 10.1002/minf.201200011
  • Glen, RC., 2012. Computational chemistry and cheminformatics: an essay on the future. J Comput Aided Mol Des, v. 26
    Doi: http://doi.org/10.1007/s10822-011-9501-6
  • Lowe, R., Mussa, HY., Nigsch, F., Glen, RC. and Mitchell, JB., 2012. Predicting the mechanism of phospholipidosis. J Cheminform, v. 4
    Doi: http://doi.org/10.1186/1758-2946-4-2
  • Gleeson, MP., Modi, S., Bender, A., Robinson, RLM., Kirchmair, J., Promkatkaew, M., Hannongbua, S. and Glen, RC., 2012. The challenges involved in modeling toxicity data in silico: a review. Curr Pharm Des, v. 18
    Doi: http://doi.org/10.2174/138161212799436359
  • Kirchmair, J., Williamson, MJ., Tyzack, JD., Tan, L., Bond, PJ., Bender, A. and Glen, RC., 2012. Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms. J Chem Inf Model, v. 52
    Doi: http://doi.org/10.1021/ci200542m
  • Gleeson, MP., Modi, S., Bender, A., Marchese Robinson, RL., Kirchmair, J., Promkatkaew, M., Hannongbua, S. and Glen, RC., 2012. The challenges involved in modeling toxicity data in silico: A review Current Pharmaceutical Design, v. 18
    Doi: http://doi.org/10.2174/138161212799436359
  • Kirchmair, J., Williamson, MJ., Tyzack, JD., Tan, L., Bond, PJ., Bender, A. and Glen, RC., 2012. Computational prediction of metabolism: Sites, products, SAR, P450 enzyme dynamics, and mechanisms Journal of Chemical Information and Modeling, v. 52
    Doi: http://doi.org/10.1021/ci200542m
  • 2011

  • Mussa, HY., Hawizy, L., Nigsch, F. and Glen, RC., 2011. Classifying large chemical data sets: using a regularized potential function method. J Chem Inf Model, v. 51
    Doi: http://doi.org/10.1021/ci100022u
  • Lowe, R., Mussa, HY., Mitchell, JBO. and Glen, RC., 2011. Classifying molecules using a sparse probabilistic kernel binary classifier. J Chem Inf Model, v. 51
    Doi: http://doi.org/10.1021/ci200128w
  • Robinson, RLM., Glen, RC. and Mitchell, JBO., 2011. Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results MOL INFORM, v. 30
    Doi: http://doi.org/10.1002/minf.201000159
  • Orchard, S., Al-Lazikani, B., Bryant, S., Clark, D., Calder, E., Dix, I., Engkvist, O., Forster, M., Gaulton, A., Gilson, M., Glen, R., Grigorov, M., Hammond-Kosack, K., Harland, L., Hopkins, A., Larminie, C., Lynch, N., Mann, RK., Murray-Rust, P., Lo Piparo, E., Southan, C., Steinbeck, C., Wishart, D., Hermjakob, H., Overington, J. and Thornton, J., 2011. Minimum information about a bioactive entity (MIABE). Nat Rev Drug Discov, v. 10
    Doi: http://doi.org/10.1038/nrd3503
  • Koutsoukas, A., Simms, B., Kirchmair, J., Bond, PJ., Whitmore, AV., Zimmer, S., Young, MP., Jenkins, JL., Glick, M., Glen, RC. and Bender, A., 2011. From in silico target prediction to multi-target drug design: Current databases, methods and applications Journal of Proteomics, v. 74
    Doi: http://doi.org/10.1016/j.jprot.2011.05.011
  • Glen, RC., 2011. Computational chemistry and cheminformatics: an essay on the future Journal of Computer-Aided Molecular Design,
  • Lowe, DM., Corbett, PT., Murray-Rust, P. and Glen, RC., 2011. Chemical name to structure: OPSIN, an open source solution. J Chem Inf Model, v. 51
    Doi: http://doi.org/10.1021/ci100384d
  • Glen, RC., 2011. Connecting the virtual world of computers to the real world of medicinal chemistry. Future Med Chem, v. 3
    Doi: http://doi.org/10.4155/fmc.11.16
  • Macaluso, NJM., Pitkin, SL., Maguire, JJ., Davenport, AP. and Glen, RC., 2011. Discovery of a competitive apelin receptor (APJ) antagonist. ChemMedChem, v. 6
    Doi: http://doi.org/10.1002/cmdc.201100069
  • Wang, Z., Chen, Y., Liang, H., Bender, A., Glen, RC. and Yan, A., 2011. P-glycoprotein substrate models using support vector machines based on a comprehensive data set. J Chem Inf Model, v. 51
    Doi: http://doi.org/10.1021/ci2001583
  • Koutsoukas, A., Simms, B., Kirchmair, J., Bond, PJ., Whitmore, AV., Zimmer, S., Young, MP., Jenkins, JL., Glick, M., Glen, RC. and Bender, A., 2011. From in silico target prediction to multi-target drug design: current databases, methods and applications. J Proteomics, v. 74
    Doi: http://doi.org/10.1016/j.jprot.2011.05.011
  • 2010

  • Macaluso, NJM. and Glen, RC., 2010. Exploring the 'RPRL' motif of apelin-13 through molecular simulation and biological evaluation of cyclic peptide analogues. ChemMedChem, v. 5
    Doi: http://doi.org/10.1002/cmdc.201000061
  • Lowe, R., Glen, RC. and Mitchell, JBO., 2010. Predicting phospholipidosis using machine learning. Mol Pharm, v. 7
    Doi: http://doi.org/10.1021/mp100103e
  • Glen, RC., 2010. Computers and drug discovery: From duds to $5B drugs ABSTR PAP AM CHEM S, v. 240
  • Jessop, DM., Hawizy, L., Murray-Rust, P. and Glen, RC., 2010. Semantic analysis of chemical patents ABSTR PAP AM CHEM S, v. 240
  • Carlsson, L., Spjuth, O., Adams, S., Glen, RC. and Boyer, S., 2010. Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse BMC BIOINFORMATICS, v. 11
    Doi: http://doi.org/10.1186/1471-2105-11-362
  • Lowe, DM., Corbett, PT., Murray-Rust, P. and Glen, RC., 2010. Chemical entity extraction and interpretation ABSTR PAP AM CHEM S, v. 239
  • Nerukh, D., Jensen, CH. and Glen, RC., 2010. Identifying and correcting non-Markov states in peptide conformational dynamics. J Chem Phys, v. 132
    Doi: http://doi.org/10.1063/1.3328781
  • Mussa, HY. and Glen, RC., 2010. Memory-efficient fully coupled filtering approach for observational model building. IEEE Trans Neural Netw, v. 21
    Doi: http://doi.org/10.1109/TNN.2010.2041067
  • 2009

  • Macaluso, NJM., Pitkin, SL., Sanderson, PN., Davenport, AP. and Glen, RC., 2009. Development and characterization of cyclic analogs of apelin-13 through replica-exchange molecular dynamics and experimental validation ABSTR PAP AM CHEM S, v. 237
  • Hopfinger, AJ., Esposito, EX., Llinas, A., Glen, RC. and Goodman, JM., 2009. Findings of the Challenge To Predict Aqueous Solubility J CHEM INF MODEL, v. 49
    Doi: http://doi.org/10.1021/ci800436c
  • Oprea, TI., Bologa, CG., Boyer, S., Curpan, RF., Glen, RC., Hopkins, AL., Lipinski, CA., Marshall, GR., Martin, YC., Ostopovici-Halip, L., Rishton, G., Ursu, O., Vaz, RJ., Waller, C., Waldmann, H. and Sklar, LA., 2009. A crowdsourcing evaluation of the NIH chemical probes (vol 5, pg 441, 2009) NAT CHEM BIOL, v. 5
    Doi: http://doi.org/10.1038/nchembio0809-600
  • Oprea, TI., Bologa, CG., Boyer, S., Curpan, RF., Glen, RC., Hopkins, AL., Lipinski, CA., Marshall, GR., Martin, YC., Ostopovici-Halip, L., Rishton, G., Ursu, O., Vaz, RJ., Waller, C., Waldmann, H. and Sklar, LA., 2009. A crowdsourcing evaluation of the NIH chemical probes (vol 5, pg 441, 2009) NAT CHEM BIOL, v. 5
  • Oprea, TI., Bologa, CG., Boyer, S., Curpan, RF., Glen, RC., Hopkins, AL., Lipinski, CA., Marshall, GR., Martin, YC., Ostopovici-Halip, L., Rishton, G., Ursu, O., Vaz, RJ., Waller, C., Waldmann, H. and Sklar, LA., 2009. A crowdsourcing evaluation of the NIH chemical probes NAT CHEM BIOL, v. 5
    Doi: http://doi.org/10.1038/nchembio0709-441
  • Oprea, TI., Bologa, CG., Boyer, S., Curpan, RF., Glen, RC., Hopkins, AL., Lipinski, CA., Marshall, GR., Martin, YC., Ostopovici-Halip, L., Rishton, G., Ursu, O., Vaz, RJ., Waller, C., Waldmann, H. and Sklar, LA., 2009. Erratum: A crowdsourcing evaluation of the NIH chemical probes (Nature Chemical Biology (2009) 5, (441-447)) Nature Chemical Biology, v. 5
    Doi: http://doi.org/10.1038/nchembio0809-600
  • Macaluso, NJM. and Glen, RC., 2009. Where does the tetrazole ring belong? Insight to the binding pose of AT1 antagonists using homology modeling, molecular dynamics, and docking ABSTR PAP AM CHEM S, v. 237
  • 2008

  • Llinas, A., Burley, JC., Prior, TJ., Glen, RC. and Goodman, JM., 2008. Concomitant hydrate polymorphism in the precipitation of sparfloxacin from aqueous solution CRYST GROWTH DES, v. 8
    Doi: http://doi.org/10.1021/cg700908m
  • Yong, Z., Murray-Rust, P., Dove, MT., Glen, RC., Rzepa, HS., Townsend, JA., Tyrrell, SM., Wakelin, J. and Willighagen, EL., 2008. JUMBO - An XML infrastructure for eScience
  • Murray-Rust, P., Glen, RC., Rzepa, HS., Stewart, JJP., Townsend, JA., Willighagen, EL. and Yong, Z., 2008. A semantic Grid for molecular science
  • Palmer, DS., Llinàs, A., Morao, I., Day, GM., Goodman, JM., Glen, RC. and Mitchell, JBO., 2008. Predicting intrinsic aqueous solubility by a thermodynamic cycle. Mol Pharm, v. 5
    Doi: http://doi.org/10.1021/mp7000878
  • Jensen, CH., Nerukh, D. and Glen, RC., 2008. Sensitivity of peptide conformational dynamics on clustering of a classical molecular dynamics trajectory. J Chem Phys, v. 128
    Doi: http://doi.org/10.1063/1.2838980
  • Nerukh, D., Ryabov, V. and Glen, RC., 2008. Complex temporal patterns in molecular dynamics: a direct measure of the phase-space exploration by the trajectory at macroscopic time scales. Phys Rev E Stat Nonlin Soft Matter Phys, v. 77
    Doi: http://doi.org/10.1103/PhysRevE.77.036225
  • Llinàs, A., Glen, RC. and Goodman, JM., 2008. Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements? J Chem Inf Model, v. 48
    Doi: http://doi.org/10.1021/ci800058v
  • Jensen, CH., Nerukh, D. and Glen, RC., 2008. Controlling protein molecular dynamics: how to accelerate folding while preserving the native state. J Chem Phys, v. 129
    Doi: http://doi.org/10.1063/1.3025888
  • 2007

  • Llinas, A., Box, KJ., Burley, JC., Glen, RC. and Goodman, JM., 2007. A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities J APPL CRYSTALLOGR, v. 40
    Doi: http://doi.org/10.1107/S0021889807007832
  • Boyer, S., Arnby, CH., Carlsson, L., Smith, J., Stein, V. and Glen, RC., 2007. Reaction site mapping of xenobiotic biotransformations J CHEM INF MODEL, v. 47
    Doi: http://doi.org/10.1021/ci600376q
  • Lunn, JC., Kuhnle, G., Mai, V., Frankenfeld, C., Shuker, DEG., Glen, RC., Goodman, JM., Pollock, JRA. and Bingham, SA., 2007. The effect of haem in red and processed meat on the endogenous formation of N-nitroso compounds in the upper gastrointestinal tract. Carcinogenesis, v. 28
    Doi: http://doi.org/10.1093/carcin/bgl192
  • Palmer, DS., O'Boyle, NM., Glen, RC. and Mitchell, JBO., 2007. Random forest models to predict aqueous solubility. J Chem Inf Model, v. 47
    Doi: http://doi.org/10.1021/ci060164k
  • Llinàs, A., Burley, JC., Box, KJ., Glen, RC. and Goodman, JM., 2007. Diclofenac solubility: independent determination of the intrinsic solubility of three crystal forms. J Med Chem, v. 50
    Doi: http://doi.org/10.1021/jm0612970
  • Cannon, EO., Amini, A., Bender, A., Sternberg, MJE., Muggleton, SH., Glen, RC. and Mitchell, JBO., 2007. Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds. J Comput Aided Mol Des, v. 21
    Doi: http://doi.org/10.1007/s10822-007-9113-3
  • Siebes, A., Berthold, MR., Glen, RC. and Feelders, A., 2007. CompLife 2007, 3rd International Symposium on Computational Life Science: Preface AIP Conference Proceedings, v. 940
  • 2006

  • Glen, RC., Bender, A., Amby, CH., Carlsson, L., Boyer, S. and Smith, J., 2006. Erratum: Circular fingerprints: Flexible molecular descriptors with application from physical chemistry to ADME (The Investigational Drugs Journal (2006) vol. 9 (3) (199-204)) IDrugs, v. 9
  • Glen, RC. and Adams, SE., 2006. Similarity metrics and descriptor spaces - Which combinations to choose? QSAR COMB SCI, v. 25
    Doi: http://doi.org/10.1002/qsar.200610097
  • Chesnokov, YC., Nerukh, D. and Glen, RC., 2006. Individually adaptable automatic QT detector Computers in Cardiology, v. 33
  • Bender, A., Fergus, S., Galloway, WRJD., Glansdorp, FG., Marsden, DM., Nicholson, RL., Spandl, RJ., Thomas, GL., Wyatt, EE., Glen, RC. and Spring, DR., 2006. Diversity oriented synthesis: a challenge for synthetic chemists. Ernst Schering Res Found Workshop,
    Doi: http://doi.org/10.1007/978-3-540-37635-4_4
  • Glem, RC., Bender, A., Arnby, CH., Carlsson, L., Boyer, S. and Smith, J., 2006. Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME. IDrugs, v. 9
  • Berthold, MR. and Glen, R., 2006. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics): Preface Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), v. 4216 LNBI
  • Glen, RC. and Schneider, G., 2006. Challenges in virtual screening QSAR COMB SCI, v. 25
  • Bender, A., Jenkins, JL., Li, Q., Adams, SE., Cannon, EO. and Glen, RC., 2006. Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR Annual Reports in Computational Chemistry, v. 2
    Doi: http://doi.org/10.1016/S1574-1400(06)02009-3
  • Glen, RC., Bender, A., Arnby, CH., Carlsson, L., Boyer, S. and Smith, J., 2006. Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME (vol 9, pg 199, 2006) IDRUGS, v. 9
  • Givehchi, A., Bender, A. and Glen, RC., 2006. Analysis of activity space by fragment fingerprints, 2D descriptors, and multitarget dependent transformation of 2D descriptors J CHEM INF MODEL, v. 46
    Doi: http://doi.org/10.1021/ci0500233
  • 2005

  • Bender, A., Mussa, HY. and Glen, RC., 2005. Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets. J Biomol Screen, v. 10
    Doi: http://doi.org/10.1177/1087057105281048
  • Bender, A. and Glen, RC., 2005. A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication. J Chem Inf Model, v. 45
    Doi: http://doi.org/10.1021/ci0500177
  • Berthold, MR., Diederichs, K., Glen, R. and Kohlbacher, O., 2005. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics): Preface Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), v. 3695 LNBI
  • Karthikeyan, M., Glen, RC. and Bender, A., 2005. General melting point prediction based on a diverse compound data set and artificial neural networks J CHEM INF MODEL, v. 45
    Doi: http://doi.org/10.1021/ci0500132
  • Bender, A. and Glen, RC., 2005. Discussion of measures of enrichment in virtual screening: Comparing the information content of descriptors with increasing levels of sophistication J CHEM INF MODEL, v. 45
    Doi: http://doi.org/10.1021/ci05000177
  • 2004

  • Bender, A., Mussa, HY., Gill, GS. and Glen, RC., 2004. Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT 3D). J Med Chem, v. 47
    Doi: http://doi.org/10.1021/jm049611i
  • Nerukh, D., Karvounis, G. and Glen, RC., 2004. Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems COMPLEXITY, v. 10
    Doi: http://doi.org/10.1002/cptx.20055
  • Moloney, GP., Garavelas, A., Martin, GR., Maxwell, M. and Glen, RC., 2004. Synthesis and serotonergic activity of variously substituted (3-amido)phenylpiperazine derivatives and benzothiophene-4-piperazine derivatives: novel antagonists for the vascular 5-HT1B receptor. Eur J Med Chem, v. 39
    Doi: http://doi.org/10.1016/j.ejmech.2003.12.008
  • Bender, A., Mussa, HY., Glen, RC. and Reiling, S., 2004. Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifier. J Chem Inf Comput Sci, v. 44
    Doi: http://doi.org/10.1021/ci034207y
  • Glen, RC., 2004. New horizons in molecular informatics. Org Biomol Chem, v. 2
    Doi: http://doi.org/10.1039/b414850a
  • Karvounis, G., Nerukh, D. and Glen, RC., 2004. Water network dynamics at the critical moment of a peptide's beta-turn formation: a molecular dynamics study. J Chem Phys, v. 121
    Doi: http://doi.org/10.1063/1.1780152
  • Bender, A., Mussa, HY., Glen, RC. and Reiling, S., 2004. Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance. J Chem Inf Comput Sci, v. 44
    Doi: http://doi.org/10.1021/ci0498719
  • Bender, A. and Glen, RC., 2004. Molecular similarity: a key technique in molecular informatics. Org Biomol Chem, v. 2
    Doi: http://doi.org/10.1039/B409813G
  • Marsden, PM., Puvanendrampillai, D., Mitchell, JBO. and Glen, RC., 2004. Predicting protein-ligand binding affinities: a low scoring game? Org Biomol Chem, v. 2
    Doi: http://doi.org/10.1039/B409570G
  • 2003

  • Xing, L., Glen, RC. and Clark, RD., 2003. Predicting pK<inf>a</inf> by molecular tree structured fingerprints and PLS Journal of Chemical Information and Computer Sciences, v. 43
    Doi: http://doi.org/10.1021/ci020386s
  • Glen, RC. and Allen, SC., 2003. Ligand-protein docking: cancer research at the interface between biology and chemistry. Curr Med Chem, v. 10
    Doi: http://doi.org/10.2174/0929867033457809
  • 2002

  • Glen, R., 2002. Developing tools and standards in molecular informatics. Interview by Susan Aldridge. Chem Commun (Camb),
    Doi: http://doi.org/10.1039/b207793k
  • Nerukh, D., Karvounis, G. and Glen, RC., 2002. Complexity of classical dynamics of molecular systems. I. Methodology J CHEM PHYS, v. 117
    Doi: http://doi.org/10.1063/1.1518010
  • Nerukh, D., Karvounis, G. and Glen, RC., 2002. Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system J CHEM PHYS, v. 117
    Doi: http://doi.org/10.1063/1.1518011
  • Glen, R., 2002. Developing tools and standards in molecular informatics CHEM COMMUN,
    Doi: http://doi.org/10.1039/b207793k
  • Xing, L. and Glen, RC., 2002. Novel methods for the prediction of logP, pK(a), and logD. J Chem Inf Comput Sci, v. 42
    Doi: http://doi.org/10.1021/ci010315d
  • 2001

  • Selwood, DL., Brummell, DG., Budworth, J., Burtin, GE., Campbell, RO., Chana, SS., Charles, IG., Fernandez, PA., Glen, RC., Goggin, MC., Hobbs, AJ., Kling, MR., Liu, Q., Madge, DJ., Meillerais, S., Powell, KL., Reynolds, K., Spacey, GD., Stables, JN., Tatlock, MA., Wheeler, KA., Wishart, G. and Woo, CK., 2001. Synthesis and biological evaluation of novel pyrazoles and indazoles as activators of the nitric oxide receptor, soluble guanylate cyclase. J Med Chem, v. 44
    Doi: http://doi.org/10.1021/jm001034k
  • Selwood, DL., Brummell, DG., Glen, RC., Goggin, MC., Reynolds, K., Tatlock, MA. and Wishart, G., 2001. Solution-Phase parallel synthesis of 5-carboxamido 1-benzyl-3-(3-dimethylaminopropyloxy)-1H-pyrazoles as activators of soluble guanylate cyclase with improved oral bioavailability. Bioorg Med Chem Lett, v. 11
    Doi: http://doi.org/10.1016/s0960-894x(01)00141-x
  • Jandu, KS., Barrett, V., Brockwell, M., Cambridge, D., Farrant, DR., Foster, C., Giles, H., Glen, RC., Hill, AP., Hobbs, H., Honey, A., Martin, GR., Salmon, J., Smith, D., Woollard, P. and Selwood, DL., 2001. Discovery of 4-[3-(trans-3-dimethylaminocyclobutyl)-1H-indol-5-ylmethyl]-(4S)-oxazolidin-2-one (4991W93), a 5HT(1B/1D) receptor partial agonist and a potent inhibitor of electrically induced plasma extravasation J MED CHEM, v. 44
    Doi: http://doi.org/10.1021/jm000956k
  • 2000

  • Menzaghi, F., Trujillo, KA., Thomsen, WJ., Whelan, KT., Russo, JF., Reyes, HS., Beeley, N., Liaw, CW., Hodgkin, EE., Glen, R., Smith, J., Behan, DP. and Chalmers, DT., 2000. Identification of novel selective 5-HT2A inverse agonists as putative atypical antipsychotic using constitutively activated human 5-HT receptors FASEB J, v. 14
  • 1999

  • Jones, G., Willett, P., Glen, RC., Leach, AR. and Taylor, R., 1999. Further development of a genetic algorithm for ligand docking and its application to screening combinatorial libraries ACS Symposium Series, v. 719
    Doi: http://doi.org/10.1021/bk-1999-0719.ch018
  • Moloney, GP., Martin, GR., Mathews, N., Milne, A., Hobbs, H., Dodsworth, S., Sang, PY., Knight, C., Williams, M., Maxwell, M. and Glen, RC., 1999. Synthesis and serotonergic activity of substituted 2, N-benzylcarboxamido-5-(2-ethyl-1-dioxoimidazolidinyl)-N, N-dimethyltryptamine derivatives: novel antagonists for the vascular 5-HT(1B)-like receptor. J Med Chem, v. 42
    Doi: http://doi.org/10.1021/jm9706325
  • Moloney, GP., Martin, GR., Mathews, N., Hobbs, H., Dodsworth, S., Sang, PY., Knight, C., Maxwell, M. and Glen, RC., 1999. Synthesis and serotonergic activity of a series of 2-(N-benzyl)carboxamido-5-substituted-N,N-dimethyltryptamine derivatives: novel antagonists for the vascular 5-HT1B-like receptors J CHEM SOC PERK T 1,
  • Moloney, GP., Martin, GR., Mathews, N., Hobbs, H., Dodsworth, S., Sang, PY., Knight, C., Maxwell, M. and Glen, RC., 1999. Synthesis and pharmacological profile of a series of 2,5-substituted-N,N-dimethyltryptamine derivatives as novel antagonists for the vascular 5-HT1B-like receptor J CHEM SOC PERK T 1,
  • Moloney, GP., Martin, GR., Mathews, N., MacLennan, S., Dodsworth, S., Sang, PY., Knight, C., Maxwell, M. and Glen, RC., 1999. Synthesis and serotonergic activity of 2-oxadiazolyl-5-substituted-N,N-dimethyltryptamines: novel antagonists for the vascular 5-HT1B-like receptor J CHEM SOC PERK T 1,
  • 1998

  • Salman, SR., Farrant, RD., Glen, RC. and Lindon, JC., 1998. Molecular flexibility of N-acyl heterocycles studied using C-13 NMR spectroscopy and computational chemistry SPECTROSC LETT, v. 31
  • 1997

  • Ferguson, AM., Glen, RC., Lawless, MS., Hermsmeier, MA. and Tymiak, AA., 1997. Utilizing structural properties of G-Protein coupled receptor ligands to design small molecule leads ABSTR PAP AM CHEM S, v. 214
  • Cramer, RD., Patterson, DE., Glen, RC., Ferguson, AM., Lawless, M. and Hecht, P., 1997. Experience with Chemspace(TM): Finding one compound among a billion ABSTR PAP AM CHEM S, v. 213
  • Glen, RC., Willett, P. and Jones, G., 1997. The discovery of zolmitriptan, an effective treatment for migraine through the analysis of 5HT receptors using pharmacophore mapping. ABSTR PAP AM CHEM S, v. 213
  • Moloney, GP., Robertson, AD., Martin, GR., MacLennan, S., Mathews, N., Dodsworth, S., Sang, PY., Knight, C. and Glen, R., 1997. A novel series of 2,5-substituted tryptamine derivatives as vascular 5HT1B/1D receptor antagonists. J Med Chem, v. 40
    Doi: http://doi.org/10.1021/jm9605849
  • Beck, B., Clark, T. and Glen, RC., 1997. VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods J COMPUT CHEM, v. 18
  • Breindl, A., Beck, B., Clark, T. and Glen, RC., 1997. Prediction of the n-octanol/water partition coefficient, logP, using a combination of semiempirical MO-calculations and a neural network J MOL MODEL, v. 3
  • Jones, G., Willett, P., Glen, RC., Leach, AR. and Taylor, R., 1997. Development and validation of a genetic algorithm for flexible docking J MOL BIOL, v. 267
  • Jones, G., Willett, P., Glen, RC., Leach, AR. and Taylor, R., 1997. Development and validation of a genetic algorithm for flexible ligand docking ABSTR PAP AM CHEM S, v. 214
  • 1996

  • Beck, B., Glen, RC. and Clark, T., 1996. The inhibition of alpha-chymotrypsin predicted using theoretically derived molecular properties. J Mol Graph, v. 14
    Doi: http://doi.org/10.1016/s0263-7855(96)00041-0
  • 1995

  • Glen, RC., Martin, GR., Hill, AP., Hyde, RM., Woollard, PM., Salmon, JA., Buckingham, J. and Robertson, AD., 1995. Computer-aided design and synthesis of 5-substituted tryptamines and their pharmacology at the 5-HT1D receptor: discovery of compounds with potential anti-migraine properties. J Med Chem, v. 38
    Doi: http://doi.org/10.1021/jm00018a016
  • Jones, G., Willett, P. and Glen, RC., 1995. Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. J Mol Biol, v. 245
    Doi: http://doi.org/10.1016/s0022-2836(95)80037-9
  • Beck, B., Clark, T. and Glen, RC., 1995. A detailed study of VESPA electrostatic potential-derived atomic charges J MOL MODEL, v. 1
  • Jones, G., Willett, P. and Glen, RC., 1995. A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. J Comput Aided Mol Des, v. 9
    Doi: http://doi.org/10.1007/BF00124324
  • NUROK, D., KLEYLE, RM., HAJDU, P., ELLSWORTH, B., MYERS, SS., BROGAN, TM., LIPKOWITZ, KB. and GLEN, RC., 1995. SOLVENT-DEPENDENT REGRESSION EQUATIONS FOR THE PREDICTION OF RETENTION IN PLANAR CHROMATOGRAPHY ANAL CHEM, v. 67
  • KELLEY, JL., DAVIS, RG., MCLEAN, EW., GLEN, RC., SOROKO, FE. and COOPER, BR., 1995. SYNTHESIS AND ANTICONVULSANT ACTIVITY OF N-BENZYLPYRROLO[2,3-D]PYRIMIDINES, N-BENZYLPYRAZOLO[3,4-D]PYRIMIDINES, AND N-BENZYLTRIAZOLO[4,5-D]PYRIMIDINES - IMIDAZOLE RING-MODIFIED ANALOGS OF 9-(2-FLUOROBENZYL)-6-(METHYLAMINO)-9H-PURINE J MED CHEM, v. 38
  • Kelley, JL., Davis, RG., McLean, EW., Glen, RC., Soroko, FE. and Cooper, BR., 1995. Synthesis and anticonvulsant activity of N-benzylpyrrolo[2,3-d]-, -pyrazolo[3,4-d]-, and -triazolo[4,5-d]pyrimidines: imidazole ring-modified analogues of 9-(2-fluorobenzyl)-6-(methylamino)-9H-purine. J Med Chem, v. 38
    Doi: http://doi.org/10.1021/jm00019a019
  • Glen, RC. and Payne, AW., 1995. A genetic algorithm for the automated generation of molecules within constraints. J Comput Aided Mol Des, v. 9
    Doi: http://doi.org/10.1007/BF00124408
  • 1994

  • Glen, RC., 1994. A fast empirical method for the calculation of molecular polarizability. J Comput Aided Mol Des, v. 8
    Doi: http://doi.org/10.1007/BF00125380
  • Sanderson, PN., Glen, RC., Payne, AW., Hudson, BD., Heide, C., Tranter, GE., Doyle, PM. and Harris, CJ., 1994. Characterisation of the solution conformation of a cyclic RGD peptide analogue by NMR spectroscopy allied with a genetic algorithm approach and constrained molecular dynamics. Int J Pept Protein Res, v. 43
    Doi: http://doi.org/10.1111/j.1399-3011.1994.tb00561.x
  • CLARK, DE., JONES, G., WILLETT, P., KENNY, PW. and GLEN, RC., 1994. PHARMACOPHORIC PATTERN-MATCHING IN PILES OF 3-DIMENSIONAL CHEMICAL STRUCTURES - COMPARISON OF CONFORMATIONAL-SEARCHING ALGORITHMS FOR FLEXIBLE SEARCHING J CHEM INF COMP SCI, v. 34
  • 1993

  • Payne, AW. and Glen, RC., 1993. Molecular recognition using a binary genetic search algorithm. J Mol Graph, v. 11
    Doi: http://doi.org/10.1016/0263-7855(93)87001-l
  • Barraclough, P., Caldwell, AG., Glen, RC., Harris, CJ., Stepney, R., Whittaker, N. and Whittle, BJ., 1993. Synthesis and platelet aggregation inhibiting activity of acid side-chain modified hydantoin prostaglandin analogues. Arch Pharm (Weinheim), v. 326
    Doi: http://doi.org/10.1002/ardp.19933260206
  • CUPID, BC., NICHOLSON, JK., DAVIS, P., RUANE, RJ., WILSON, ID., GLEN, RC., ROSE, VS., BEDDELL, CR. and LINDON, JC., 1993. QUANTITATIVE STRUCTURE CHROMATOGRAPHY RELATIONSHIPS IN REVERSED-PHASE HIGH-PERFORMANCE LIQUID-CHROMATOGRAPHY - PREDICTION OF RETENTION BEHAVIOR USING THEORETICALLY DERIVED MOLECULAR-PROPERTIES CHROMATOGRAPHIA, v. 37
  • SALMAN, SR., FARRANT, RD., GLEN, RC. and LINDON, JC., 1993. CONFORMATIONAL FLEXIBILITY OF N-FORMYLMORPHOLINE STUDIED USING VARIABLE-TEMPERATURE C-13 NMR-SPECTROSCOPY AND MOLECULAR-DYNAMICS CALCULATIONS SPECTROSC LETT, v. 26
  • BARRACLOUGH, P., BLACK, JW., CAMBRIDGE, D., GERSKOWITCH, VP., GILES, H., GLEN, RC., HULL, RAD., IYER, R., KING, WR., NOBBS, MS., RANDALL, P., SHAH, GP., STONE, D., VINE, SJ. and WHITING, MV., 1993. SYNTHESIS AND PHARMACOLOGICAL PROPERTIES OF BW315C AND OTHER INOTROPIC 2-ARYLIMIDAZO[1,2-A]PYRAZINES BIOORG MED CHEM LETT, v. 3
  • SANDERSON, PN., GLEN, RC., HEIDE, C., HUDSON, BD., TRANTER, GE., DOYLE, PM. and HARRIS, CJ., 1993. CONFORMATIONAL STUDIES OF A CYCLIC RGD-CONTAINING PEPTIDE ANALOG J CELL BIOCHEM,
  • 1992

  • ARAZZAK, M. and GLEN, RC., 1992. EXTENDED SUMMARY - SCI PESTICIDES GROUP SYMPOSIUM ARTIFICIAL-INTELLIGENCE METHODS IN DRUG AND PESTICIDE RESEARCH PESTIC SCI, v. 36
  • BARRACLOUGH, P., BLACK, JW., CAMBRIDGE, D., CAPON, E., COX, MR., FIRMIN, D., GERSKOWITCH, VP., GILES, H., GLEN, RC., HILL, AP., HULL, RAD., IYER, R., KETTLE, D., KING, WR., NOBBS, MS., RANDALL, P., SKONE, P., SMITH, S., VINE, SJ., WHARTON, CJ. and WHITING, MV., 1992. INOTROPIC 2-ARYLIMIDAZOL[1,2-A]PYRIMIDINES EUR J MED CHEM, v. 27
  • A-Razzak, M. and Glen, RC., 1992. Applications of rule-induction in the derivation of quantitative structure-activity relationships. J Comput Aided Mol Des, v. 6
    Doi: http://doi.org/10.1007/BF00125944
  • Ghauri, FY., Blackledge, CA., Glen, RC., Sweatman, BC., Lindon, JC., Beddell, CR., Wilson, ID. and Nicholson, JK., 1992. Quantitative structure-metabolism relationships for substituted benzoic acids in the rat. Computational chemistry, NMR spectroscopy and pattern recognition studies. Biochem Pharmacol, v. 44
    Doi: http://doi.org/10.1016/0006-2952(92)90095-z
  • Barraclough, P., Black, JW., Cambridge, D., Firmin, D., Gerskowitch, VP., Glen, RC., Giles, H., Gillam, JM., Hull, RA. and Iyer, R., 1992. Inotropic polyazapentalene sulmazole analogues. Arch Pharm (Weinheim), v. 325
    Doi: http://doi.org/10.1002/ardp.19923250407
  • 1991

  • LIU, ML., FARRANT, RD., GLEN, RC., LINDON, JC., BARRACLOUGH, P. and SMITH, S., 1991. STUDIES OF TAUTOMERISM AND PROTONATION IN 2-ARYL-1H-IMIDAZO[1,2-A]IMIDAZOLE DERIVATIVES USING H-1 AND C-13 NMR MAGN RESON CHEM, v. 29
  • 1990

  • Glen, RC., 1990. Recent progress in computational chemistry and molecular graphics applied to drug design Drug News and Perspectives, v. 3
  • BARRACLOUGH, P., BEAMS, RM., BLACK, JW., CAMBRIDGE, D., COLLARD, D., DEMAINE, DA., FIRMIN, D., GERSKOWITCH, VP., GLEN, RC., GILES, H., HILL, AP., HULL, RAD., IYER, R., KING, WR., LIVINGSTONE, DJ., NOBBS, MS., RANDALL, P., SHAH, G., VINE, SJ. and WHITING, MV., 1990. INOTROPIC ACTIVITY OF HETEROCYCLIC-ANALOGS OF ISOMAZOLE EUR J MED CHEM, v. 25
  • Barraclough, P., Black, JW., Cambridge, D., Collard, D., Firmin, D., Gerskowitch, VP., Glen, RC., Giles, H., Hill, AP. and Hull, RA., 1990. Inotropic "A" ring substituted sulmazole and isomazole analogues. J Med Chem, v. 33
    Doi: http://doi.org/10.1021/jm00170a030
  • 1988

  • GLEN, RC., LIVINGSTONE, DJ., HUDSON, BD., CHAMPNESS, JN. and ROSE, VS., 1988. APPLICATIONS OF PATTERN-RECOGNITION AND RULE INDUCTION AS MEASURES OF MOLECULAR SIMILARITY APPLIED TO DRUG DISCOVERY ABSTR PAP AM CHEM S, v. 196
  • 1987

  • GLEN, RC. and ROSE, VS., 1987. COMPUTER-PROGRAM SUITE FOR THE CALCULATION, STORAGE AND MANIPULATION OF MOLECULAR PROPERTY AND ACTIVITY DESCRIPTORS J MOL GRAPHICS, v. 5
  • 1985

  • GLEN, RC., 1985. INFLUENCE OF BACKGROUND COLOR ON THE CHIRALITY OF ANAGLYPH (RED GREEN) STEREO DIAGRAMS J MOL GRAPHICS, v. 3
  • 1983

  • GLEN, R., GUNDERSEN, G., MURRAYRUST, P. and RANKIN, DWH., 1983. THE MOLECULAR-STRUCTURES OF BICYCLO[3.2.0]HEPTANE AND DELTA-6-BICYCLO[3.2.0]HEPTENE - AN ELECTRON-DIFFRACTION STUDY OF GASEOUS C7H12 AND MOLECULAR MECHANICS CALCULATIONS ON C7H12 AND C7H10 ACTA CHEM SCAND A, v. 37
  • NEWTON, RF., REYNOLDS, DP., KAY, PB., WALLACE, TW., ROBERTS, SM., GLEN, RC. and MURRAYRUST, PM., 1983. SOME STEREOCONTROLLED RING-OPENING REACTIONS OF 6-SUBSTITUTED 2,3-EPOXYBICYCLO[3.2.0]HEPTANES J CHEM SOC PERK T 1,
  • 1982

  • MURRAYRUST, P., GLEN, RC. and NEWTON, RF., 1982. N-(6-ENDO-METHOXY-3-OXO-2-OXABICYCLO[3.2.1]OCT-8-YL)-N-METHYL-PARA-TOLUENESULPHONAMIDE ACTA CRYSTALLOGR B, v. 38
  • MURRAYRUST, P., GLEN, RC. and NEWTON, RF., 1982. 2,3-ENDO-EPOXYBICYCLO[3.2.0]HEPTAN-6-ONE PARA-NITROPHENYLHYDRAZONE ACTA CRYSTALLOGR B, v. 38
  • MURRAYRUST, P., GLEN, RC. and NEWTON, RF., 1982. (2S,3S)-2-EXO-BROMO-3-ENDO-HYDROXYBICYCLO[3.2.0]HEPTAN-6-ONE ACTA CRYSTALLOGR B, v. 38
  • MURRAYRUST, P., GLEN, RC. and NEWTON, RF., 1982. 3-EXO-METHOXY-6,7-ENDO-EPOXY-2-OXABICYCLO[3.3.0]OCTANE ACTA CRYSTALLOGR B, v. 38
  • MURRAYRUST, P., GLEN, RC., NEWTON, RF. and ALI, SM., 1982. 7,8-ENDO-EPOXY-2-OXATRICYCLO[3.3.0.04,6]OCTAN-3-ONE ACTA CRYSTALLOGR B, v. 38
  • GLEN, RC., MURRAYRUST, P., RIDDELL, FG., NEWTON, RF. and KAY, PB., 1982. RING-CHAIN TAUTOMERISM FROZEN-OUT BY CRYSTAL PACKING FORCES - C-13 NMR-SPECTROSCOPY AND THE REMARKABLE CRYSTAL-STRUCTURE OF THE BROMOHYDRIN OF 7,7-DICHLOROBICYCLO[3.2.0]HEPTAN-6-ONE J CHEM SOC CHEM COMM,
  • 1979

  • BROWN, A., GLEN, R., MURRAYRUST, P., MURRAYRUST, J. and NEWTON, RF., 1979. X-RAY CRYSTALLOGRAPHIC DETERMINATION OF THE CONFORMATION OF BICYCLO[3.3.0]-OCTANE AND BICYCLO[3.2.0]HEPTANE DERIVATIVES AND EVIDENCE FOR AN O-C=O INTERACTION J CHEM SOC CHEM COMM,
  • Conference proceedings

    2022

  • Beaumont, J., Aboagye, E., Wojciak-Stothard, B., Serrano-De-Almeida, G., Glen, R. and Sharma, R., 2022. Apelinergic signalling in hepatocellular carcinoma (HCC): A new therapeutic treatment option. CANCER RESEARCH, v. 82
  • Beaumont, J., Aboagye, E., Wojciak-Stothard, B., Serrano-De-Almeida, G., Glen, R. and Sharma, R., 2022. Apelinergic signalling in hepatocellular carcinoma (HCC): A new therapeutic treatment option CANCER RESEARCH, v. 82
  • 2020

  • Davenport, AP., Nyimanu, D., Williams, TL., Kuc, RE., Foster, R., Glen, RC. and Maguire, JJ., 2020. G Protein Biased Peptide Apelin Receptor Agonist Reverses Sugen/hypoxia-induced Pulmonary Hypertension as Effectively as the Endothelin Antagonist, Macitentan CIRCULATION RESEARCH, v. 127
  • 2019

  • Koundouros, N., Tripp, A., Karali, E., Valle, A., Inglese, P., Anjomani-Virmouni, S., Elder, G., van Weverwijk, A., Filipe-Soares, R., Isacke, C., Nicholson, J., Glen, RC., Takats, Z. and Poulogiannis, G., 2019. Near Real-time Stratification of PIK3CA Mutant Breast Cancers Using the iKnife JOURNAL OF PATHOLOGY, v. 248
  • 2018

  • Kalash, L., Winfield, I., Safitri, D., Bermudez, M., Glen, R., Ladds, G. and Bender, A., 2018. MD-assisted approach for designing multi-target ligands at A2AR and PDE10A that elevate cyclic AMP ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 256
  • Davenport, AP., Brame, AL., Kuc, RE., Cheriyan, J., Glen, RR., Wilkinson, IB. and Maguire, JJ., 2018. First In Human Study of a Novel Biased Apelin Receptor Ligand, MM54, A G-alpha(i) Agonist/Beta-arrestin Antagonist CIRCULATION RESEARCH, v. 123
    Doi: http://doi.org/10.1161/RES.0000000000000236
  • 2015

  • Glen, R. and Davenport, A., 2015. Computational design and first-in-human studies of a biased (functionally selective) Apelin GPCR agonist ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 250
  • Roessler, F., Korb, O., Glen, R. and Bond, P., 2015. Knowledge-based approach to the parameterization of small molecule force fields based on crystal structures ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 250
  • Fernstad, SJ. and Glen, RC., 2015. Visual analysis of missing data - To see what isn't there 2014 IEEE Conference on Visual Analytics Science and Technology, VAST 2014 - Proceedings,
    Doi: http://doi.org/10.1109/VAST.2014.7042514
  • 2014

  • Yang, P., Maguire, JJ., Kuc, RE., Siew, K., Shaikh, LH., Torella, R., Glen, RC. and Davenport, AP., 2014. ELABELA/Toddler, a Critical Regulator of Cardiac Development, is Expressed in the Human Cardiovascular System and Binds the Apelin Receptor CIRCULATION, v. 130
  • 2013

  • Liggi, S., Koutsoukas, A., Motamedi, YK., Glen, RC. and Bender, A., 2013. Annotating targets with pathways: extending approaches to mode of action analysis Journal of cheminformatics, v. 5
  • Lowe, DM., Murray-Rust, P. and Glen, RC., 2013. OPSIN: Taming the jungle of IUPAC chemical nomenclature ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 246
  • Glen, RC., 2013. Adventures in drug discovery: For now we see through a glass, darkly ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 246
  • 2012

  • Lowe, DM., Murray-Rust, P. and Glen, RC., 2012. Automated extraction of reactions from the patent literature ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 243
  • Torella, RF., Bray, SJ., Adryan, B. and Glen, RC., 2012. Structure-based prediction of transcription factor specificity: Comparison to position weight matrix and in vitro prediction methods ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 243
  • Marcus, D., Mussa, HY., Bender, A. and Glen, RC., 2012. Exploring activity landscapes through molecular reference structures ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 244
  • Glen, RC., 2012. Language, semantics, and chemistry: Why computers need to say what we mean ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 244
  • 2011

  • Glen, RC., 2011. Discovering drugs: Generating pharmacologically relevant leads that target disease ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 242
  • 2009

  • Mussa, HY. and Glen, RC., 2009. A new approach to kernel based data analysis algorithms CHEMISTRY CENTRAL JOURNAL, v. 3
    Doi: http://doi.org/10.1186/1752-153X-3-S1-O6
  • Glen, RC. and Bell, J., 2009. Dynamic pharmacophores of the 5-HT1B receptor CHEMISTRY CENTRAL JOURNAL, v. 3
    Doi: http://doi.org/10.1186/1752-153X-3-S1-O18
  • Davenport, AP., Pitkin, SL., Maguire, JJ., Macaluso, M. and Glen, RC., 2009. Discovery and Characterisation of Linear and Cyclic Peptide Agonists of Apelins CIRCULATION, v. 120
  • 2008

  • Goodman, JM., Mitchell, JBO. and Glen, RC., 2008. CINF 73-Molecular informatics: Research and learning ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 235
  • 2007

  • McCormick, PS., Murray, P. and Glen, RC., 2007. Cluster Assisted Mixed effect Models (CAMM) for the identification of differentially expressed genes CompLife 2007: 3rd International Symposium on Computational Life Science, v. 940
  • Jensen, CH., Nerukh, D. and Glen, RC., 2007. Calculating mean first passage times from Markov models of proteins CompLife 2007: 3rd International Symposium on Computational Life Science, v. 940
  • 2006

  • Nerukh, D., Karvounis, G. and Glen, RC., 2006. Dynamic complexity of chaotic transitions in high-dimensional classical dynamics: Leu-Enkephalin folding COMPUTATIONAL LIFE SCIENCES II, PROCEEDINGS, v. 4216
  • Rodgers, S., Glen, RC. and Bender, A., 2006. Characterizing bitterness: Identification of key structural features and development of a classification model JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 46
    Doi: http://doi.org/10.1021/ci0504418
  • Glen, RC. and Bender, A., 2006. Virtual screening: The king (quite often) has no clothes ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 231
  • Mussa, HY., Lary, DJ. and Glen, RC., 2006. Building structure-property predictive models using data assimilation COMPUTATIONAL LIFE SCIENCES II, PROCEEDINGS, v. 4216
  • 2005

  • Bender, A., Klamt, A., Wichmann, K., Thormann, M. and Glen, RC., 2005. Molecular similarity searching using COSMO screening charges (COSMO/3PP) COMPUTATIONAL LIFE SCIENCES, PROCEEDINGS, v. 3695
  • 2004

  • Bender, A., Reiling, S., Mussa, HY. and Glen, RC., 2004. Similarity searching using atom environments, information gain based feature selection and the naive Bayesian classifier. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 227
  • Puvanendrampillai, D., Marsden, PM., Mitchell, JBO. and Glen, RC., 2004. Comparative evaluation of five scoring functions for accurate prediction of protein-ligand binding energy. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 227
  • Glen, RC., 2004. Future direction of bioinformatics in systems biology TOXICOLOGY, v. 202
  • Zhang, Y., Glen, RC., Murray-Rust, P., Rzepa, HS. and Townsend, JA., 2004. Semantic grid computing - The WorldWideMolecularMatrix. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, v. 227
  • Bender, A., Mussa, HY., Gill, GS. and Glen, RC., 2004. Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT) 2004 IEEE INTERNATIONAL CONFERENCE ON SYSTEMS, MAN & CYBERNETICS, VOLS 1-7,
  • 1999

  • Jones, G., Glen, RC., Leach, AR., Taylor, R. and Willet, P., 1999. GENETIC ALGORITHMS FOR MOLECULAR RECOGNITION ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, v. 55
  • 1994

  • BROWN, RD., JONES, G., WILLETT, P. and GLEN, RC., 1994. MATCHING 2-DIMENSIONAL CHEMICAL GRAPHS USING GENETIC ALGORITHMS JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, v. 34
  • 1993

  • JONES, G., BROWN, RD., CLARK, DE., WILLETT, P. and GLEN, RC., 1993. SEARCHING DATABASES OF 2-DIMENSIONAL AND 3-DIMENSIONAL CHEMICAL STRUCTURES USING GENETIC ALGORITHMS PROCEEDINGS OF THE FIFTH INTERNATIONAL CONFERENCE ON GENETIC ALGORITHMS,
  • 1992

  • GHAURI, FY., BLACKLEDGE, CA., GLEN, RC., SWEATMAN, BC., LINDON, JC., BEDDELL, CR., WILSON, ID. and NICHOLSON, JK., 1992. AN APPROACH TO A METABOLIC EXPERT SYSTEM - STRUCTURE-METABOLISM RELATIONSHIPS FOR BENZOIC-ACIDS IN THE RAT BIOANALYTICAL APPROACHES FOR DRUGS, INCLUDING ANTI-ASTHMATICS AND METABOLITIES, v. 22
  • Book chapters

    2019

  • Ebbels, TMD., Pearce, JTM., Sadawi, N., Gao, J. and Glen, RC., 2019. Chapter 11 Big Data and Databases for Metabolic Phenotyping
    Doi: http://doi.org/10.1016/b978-0-12-812293-8.00011-6
  • 2018

  • Ebbels, TMD., Pearce, JTM., Sadawi, N., Gao, J. and Glen, RC., 2018. Big data and databases for metabolic phenotyping
    Doi: http://doi.org/10.1016/B978-0-12-812293-8.00011-6
  • Glen, RC., 2018. Applied Chemoinformatics Achievements and Future Opportunities Foreword
  • 2008

  • A-Razzak, M. and Glen, RC., 2008. Rule Induction Applied to the Derivation of Quantitative Structure-Activity Relationships
    Doi: http://doi.org/10.1002/9783527615674.ch5
  • 1994

  • Manallack, DT., Livingstone, DJ., A‐Razzak, M. and Glen, RC., 1994. Neural Networks and Expert Systems in Molecular Design
    Doi: http://doi.org/10.1002/9783527615674.ch5
  • Internet publications

    2018

  • Inglese, P., Correia, G., Pruski, P., Glen, R. and Takats, Z., 2018. Colocalization features for classification of tumors using desorption electrospray ionization mass spectrometry imaging
    Doi: http://doi.org/10.1101/440057
  • Datasets

    2016 (No publication date)

  • Allen, CHG., Koutsoukas, A., Cortés-Ciriano, I., Murrell, DS., Malliavin, TE., Glen, RC. and Bender, A., 2016 (No publication date). Research data supporting "Improving the Prediction of Organism-level Toxicity through Integration of Chemical, Protein Target and Cytotoxicity qHTS Data"