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
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
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)
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,
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
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
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
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
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)
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,
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
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
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
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
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
2014
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
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
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
2013
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
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
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
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
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
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
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
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
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
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
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
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
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
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
2009
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
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
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
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
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
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
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
Chesnokov, YC., Nerukh, D. and Glen, RC., 2006. Individually adaptable automatic QT detector Computers in Cardiology, v. 33
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
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. and Schneider, G., 2006. Challenges in virtual screening QSAR COMB SCI, v. 25
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
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
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
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
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
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
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
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
2002
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
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. II. Finite statistical complexity of a water-Na+ system J CHEM PHYS, v. 117
Doi: http://doi.org/10.1063/1.1518011
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
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
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
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
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
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
1996
1995
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
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
Beck, B., Clark, T. and Glen, RC., 1995. A detailed study of VESPA electrostatic potential-derived atomic charges J MOL MODEL, v. 1
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
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
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
1994
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
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,
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
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,
