Robert C. Glen - Publications

University of Stirling, Mount Vernon, Scotland, United Kingdom 
 University of Cambridge, Cambridge, England, United Kingdom 

67 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Kalash L, Cresser-Brown J, Habchi J, Morgan C, Miller DJ, Glen RC, Allemann RK, Bender A. Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space. European Journal of Medicinal Chemistry. 157: 1264-1275. PMID 30195237 DOI: 10.1016/j.ejmech.2018.08.049  1
2017 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, Davenport AP. 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. PMID 28137936 DOI: 10.1161/CIRCULATIONAHA.116.023218  0.52
2016 Allen CHG, Koutsoukas A, Cortés-Ciriano I, Murrell DS, Malliavin TE, Glen RC, Bender A. Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data. Toxicology Research. 5: 883-894. PMID 30090397 DOI: 10.1039/c5tx00406c  1
2016 Ain QU, Owen RM, Omoto K, Torella R, Bulusu KC, Pryde DC, Glen RC, Fuchs JE, Bender A. ANALYSIS OF DIFFERENTIAL EFFICACY AND AFFINITY OF GABAA (α1/α2) SELECTIVE MODULATORS. Molecular Pharmaceutics. PMID 27704838 DOI: 10.1021/acs.molpharmaceut.6b00813  1
2015 Mussa HY, Mitchell JB, Glen RC. A note on utilising binary features as ligand descriptors. Journal of Cheminformatics. 7: 58. PMID 26628925 DOI: 10.1186/s13321-015-0105-3  1
2015 Fuchs JE, Bender A, Glen RC. Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge. Molecular Informatics. 34: 626-633. PMID 26435758 DOI: 10.1002/minf.201400166  1
2015 Braun H, Kirchmair J, Williamson MJ, Makarov VA, Riabova OB, Glen RC, Sauerbrei A, Schmidtke M. Molecular mechanism of a specific capsid binder resistance caused by mutations outside the binding pocket. Antiviral Research. 123: 138-145. PMID 26391975 DOI: 10.1016/j.antiviral.2015.09.009  1
2015 Murrell DS, Cortes-Ciriano I, van Westen GJ, Stott IP, Bender A, Malliavin TE, Glen RC. Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules. Journal of Cheminformatics. 7: 45. PMID 26322135 DOI: 10.1186/s13321-015-0086-2  1
2015 Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC. Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. Journal of Cheminformatics. 7: 31. PMID 26106450 DOI: 10.1186/s13321-015-0083-5  1
2015 Mussa HY, Marcus D, Mitchell JB, Glen RC. Verifying the fully "Laplacianised" posterior Naïve Bayesian approach and more. Journal of Cheminformatics. 7: 27. PMID 26075027 DOI: 10.1186/s13321-015-0075-5  1
2015 Afzal AM, Mussa HY, Turner RE, Bender A, Glen RC. A multi-label approach to target prediction taking ligand promiscuity into account. Journal of Cheminformatics. 7: 24. PMID 26064191 DOI: 10.1186/s13321-015-0071-9  1
2015 Brame AL, Maguire JJ, Yang P, Dyson A, Torella R, Cheriyan J, Singer M, Glen RC, Wilkinson IB, Davenport AP. Design, characterization, and first-in-human study of the vascular actions of a novel biased apelin receptor agonist. Hypertension. 65: 834-40. PMID 25712721 DOI: 10.1161/HYPERTENSIONAHA.114.05099  0.52
2014 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, Bender A. Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts. Future Medicinal Chemistry. 6: 2029-56. PMID 25531967 DOI: 10.4155/fmc.14.137  1
2014 Torella R, Li J, Kinrade E, Cerda-Moya G, Contreras AN, Foy R, Stojnic R, Glen RC, Kovall RA, Adryan B, Bray SJ. A combination of computational and experimental approaches identifies DNA sequence constraints associated with target site binding specificity of the transcription factor CSL. Nucleic Acids Research. 42: 10550-63. PMID 25114055 DOI: 10.1093/nar/gku730  1
2014 Tyzack JD, Mussa HY, Williamson MJ, Kirchmair J, Glen RC. Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers. Journal of Cheminformatics. 6: 29. PMID 24959208 DOI: 10.1186/1758-2946-6-29  1
2014 Koutsoukas A, Paricharak S, Galloway WR, Spring DR, Ijzerman AP, Glen RC, Marcus D, Bender A. How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space. Journal of Chemical Information and Modeling. 54: 230-42. PMID 24289493 DOI: 10.1021/ci400469u  1
2013 Kirchmair J, Williamson MJ, Afzal AM, Tyzack JD, Choy AP, Howlett A, Rydberg P, Glen RC. FAst MEtabolizer (FAME): A rapid and accurate predictor of sites of metabolism in multiple species by endogenous enzymes. Journal of Chemical Information and Modeling. 53: 2896-907. PMID 24219364 DOI: 10.1021/ci400503s  1
2013 Mussa HY, Mitchell JB, Glen RC. Full "Laplacianised" posterior naive Bayesian algorithm. Journal of Cheminformatics. 5: 37. PMID 23968281 DOI: 10.1186/1758-2946-5-37  1
2013 Fauzi FM, Koutsoukas A, Lowe R, Joshi K, Fan TP, Glen RC, Bender A. Linking Ayurveda and Western medicine by integrative analysis. Journal of Ayurveda and Integrative Medicine. 4: 117-9. PMID 23930045 DOI: 10.4103/0975-9476.113882  1
2013 Koutsoukas A, Lowe R, Kalantarmotamedi Y, Mussa HY, Klaffke W, Mitchell JB, Glen RC, Bender A. In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window. Journal of Chemical Information and Modeling. 53: 1957-66. PMID 23829430 DOI: 10.1021/ci300435j  1
2013 Tyzack JD, Williamson MJ, Torella R, Glen RC. Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis. Journal of Chemical Information and Modeling. 53: 1294-305. PMID 23701380 DOI: 10.1021/ci400058s  1
2013 Nguyen HP, Koutsoukas A, Mohd Fauzi F, Drakakis G, Maciejewski M, Glen RC, Bender A. Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space. Chemical Biology & Drug Design. 82: 252-66. PMID 23647865 DOI: 10.1111/cbdd.12155  1
2013 Mohd Fauzi F, Koutsoukas A, Lowe R, Joshi K, Fan TP, Glen RC, Bender A. Chemogenomics approaches to rationalizing the mode-of-action of traditional Chinese and Ayurvedic medicines. Journal of Chemical Information and Modeling. 53: 661-73. PMID 23351136 DOI: 10.1021/ci3005513  1
2013 Kirchmair J, Howlett A, Peironcely JE, Murrell DS, Williamson MJ, Adams SE, Hankemeier T, van Buren L, Duchateau G, Klaffke W, Glen RC. How do metabolites differ from their parent molecules and how are they excreted? Journal of Chemical Information and Modeling. 53: 354-67. PMID 23351040 DOI: 10.1021/ci300487z  1
2013 Mak L, Liggi S, Tan L, Kusonmano K, Rollinger JM, Koutsoukas A, Glen RC, Kirchmair J. Anti-cancer drug development: computational strategies to identify and target proteins involved in cancer metabolism. Current Pharmaceutical Design. 19: 532-77. PMID 23016852  1
2012 Wang Z, Mussa HY, Lowe R, Glen RC, Yan A. Probability Based hERG Blocker Classifiers. Molecular Informatics. 31: 679-85. PMID 27477818 DOI: 10.1002/minf.201200011  0.84
2012 Townsend JA, Glen RC, Mussa HY. Note on naive Bayes based on binary descriptors in cheminformatics. Journal of Chemical Information and Modeling. 52: 2494-500. PMID 22900941 DOI: 10.1021/ci200303m  1
2012 Kirchmair J, Williamson MJ, Tyzack JD, Tan L, Bond PJ, Bender A, Glen RC. Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms. Journal of Chemical Information and Modeling. 52: 617-48. PMID 22339582 DOI: 10.1021/ci200542m  1
2012 Gleeson MP, Modi S, Bender A, Robinson RL, Kirchmair J, Promkatkaew M, Hannongbua S, Glen RC. The challenges involved in modeling toxicity data in silico: a review. Current Pharmaceutical Design. 18: 1266-91. PMID 22316153 DOI: 10.2174/138161212799436359  1
2012 Lowe R, Mussa HY, Nigsch F, Glen RC, Mitchell JB. Predicting the mechanism of phospholipidosis. Journal of Cheminformatics. 4: 2. PMID 22281160 DOI: 10.1186/1758-2946-4-2  1
2011 Lowe R, Mussa HY, Mitchell JB, Glen RC. Classifying molecules using a sparse probabilistic kernel binary classifier. Journal of Chemical Information and Modeling. 51: 1539-44. PMID 21696153 DOI: 10.1021/ci200128w  1
2011 Koutsoukas A, Simms B, Kirchmair J, Bond PJ, Whitmore AV, Zimmer S, Young MP, Jenkins JL, Glick M, Glen RC, Bender A. From in silico target prediction to multi-target drug design: current databases, methods and applications. Journal of Proteomics. 74: 2554-74. PMID 21621023 DOI: 10.1016/j.jprot.2011.05.011  1
2011 Wang Z, Chen Y, Liang H, Bender A, Glen RC, Yan A. P-glycoprotein substrate models using support vector machines based on a comprehensive data set. Journal of Chemical Information and Modeling. 51: 1447-56. PMID 21604677 DOI: 10.1021/ci2001583  1
2011 Macaluso NJ, Pitkin SL, Maguire JJ, Davenport AP, Glen RC. Discovery of a competitive apelin receptor (APJ) antagonist. Chemmedchem. 6: 1017-23. PMID 21560248 DOI: 10.1002/cmdc.201100069  1
2011 Glen RC. Connecting the virtual world of computers to the real world of medicinal chemistry. Future Medicinal Chemistry. 3: 399-403. PMID 21452976 DOI: 10.4155/fmc.11.16  1
2011 Lowe DM, Corbett PT, Murray-Rust P, Glen RC. Chemical name to structure: OPSIN, an open source solution. Journal of Chemical Information and Modeling. 51: 739-53. PMID 21384929 DOI: 10.1021/ci100384d  1
2011 Mussa HY, Hawizy L, Nigsch F, Glen RC. Classifying large chemical data sets: using a regularized potential function method. Journal of Chemical Information and Modeling. 51: 4-14. PMID 21155612 DOI: 10.1021/ci100022u  1
2010 Lowe R, Glen RC, Mitchell JB. Predicting phospholipidosis using machine learning. Molecular Pharmaceutics. 7: 1708-14. PMID 20799726 DOI: 10.1021/mp100103e  1
2010 Carlsson L, Spjuth O, Adams S, Glen RC, Boyer S. Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse. Bmc Bioinformatics. 11: 362. PMID 20594327 DOI: 10.1186/1471-2105-11-362  1
2010 Macaluso NJ, Glen RC. Exploring the 'RPRL' motif of apelin-13 through molecular simulation and biological evaluation of cyclic peptide analogues. Chemmedchem. 5: 1247-53. PMID 20486151 DOI: 10.1002/cmdc.201000061  1
2010 Mussa HY, Glen RC. Memory-efficient fully coupled filtering approach for observational model building. Ieee Transactions On Neural Networks / a Publication of the Ieee Neural Networks Council. 21: 680-6. PMID 20194056 DOI: 10.1109/TNN.2010.2041067  1
2010 Nerukh D, Jensen CH, Glen RC. Identifying and correcting non-Markov states in peptide conformational dynamics. The Journal of Chemical Physics. 132: 084104. PMID 20192287 DOI: 10.1063/1.3328781  1
2009 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, et al. A crowdsourcing evaluation of the NIH chemical probes. Nature Chemical Biology. 5: 441-7. PMID 19536101 DOI: 10.1038/nchembio0709-441  1
2008 Jensen CH, Nerukh D, Glen RC. Controlling protein molecular dynamics: how to accelerate folding while preserving the native state. The Journal of Chemical Physics. 129: 225102. PMID 19071948 DOI: 10.1063/1.3025888  1
2008 Llinàs A, Glen RC, Goodman JM. Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements? Journal of Chemical Information and Modeling. 48: 1289-303. PMID 18624401 DOI: 10.1021/ci800058v  1
2008 Nerukh D, Ryabov V, Glen RC. Complex temporal patterns in molecular dynamics: a direct measure of the phase-space exploration by the trajectory at macroscopic time scales. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 77: 036225. PMID 18517503 DOI: 10.1103/PhysRevE.77.036225  1
2008 Jensen CH, Nerukh D, Glen RC. Sensitivity of peptide conformational dynamics on clustering of a classical molecular dynamics trajectory. The Journal of Chemical Physics. 128: 115107. PMID 18361622 DOI: 10.1063/1.2838980  1
2008 Palmer DS, Llinàs A, Morao I, Day GM, Goodman JM, Glen RC, Mitchell JB. Predicting intrinsic aqueous solubility by a thermodynamic cycle. Molecular Pharmaceutics. 5: 266-79. PMID 18290628 DOI: 10.1021/mp7000878  1
2007 Cannon EO, Amini A, Bender A, Sternberg MJ, Muggleton SH, Glen RC, Mitchell JB. Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds. Journal of Computer-Aided Molecular Design. 21: 269-80. PMID 17387437 DOI: 10.1007/s10822-007-9113-3  1
2007 Boyer S, Arnby CH, Carlsson L, Smith J, Stein V, Glen RC. Reaction site mapping of xenobiotic biotransformations. Journal of Chemical Information and Modeling. 47: 583-90. PMID 17302400 DOI: 10.1021/ci600376q  1
2007 Llinàs A, Burley JC, Box KJ, Glen RC, Goodman JM. Diclofenac solubility: independent determination of the intrinsic solubility of three crystal forms. Journal of Medicinal Chemistry. 50: 979-83. PMID 17298048 DOI: 10.1021/jm0612970  1
2007 Palmer DS, O'Boyle NM, Glen RC, Mitchell JB. Random forest models to predict aqueous solubility. Journal of Chemical Information and Modeling. 47: 150-8. PMID 17238260 DOI: 10.1021/ci060164k  1
2006 Givehchi A, Bender A, Glen RC. Analysis of activity space by fragment fingerprints, 2D descriptors, and multitarget dependent transformation of 2D descriptors. Journal of Chemical Information and Modeling. 46: 1078-83. PMID 16711727 DOI: 10.1021/ci0500233  1
2006 Rodgers S, Glen RC, Bender A. Characterizing bitterness: identification of key structural features and development of a classification model. Journal of Chemical Information and Modeling. 46: 569-76. PMID 16562985 DOI: 10.1021/ci0504418  1
2005 Bender A, Glen RC. A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication. Journal of Chemical Information and Modeling. 45: 1369-75. PMID 16180913 DOI: 10.1021/ci0500177  1
2005 Bender A, Mussa HY, Glen RC. 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. Journal of Biomolecular Screening. 10: 658-66. PMID 16170051 DOI: 10.1177/1087057105281048  1
2005 Karthikeyan M, Glen RC, Bender A. General melting point prediction based on a diverse compound data set and artificial neural networks. Journal of Chemical Information and Modeling. 45: 581-90. PMID 15921448 DOI: 10.1021/ci0500132  1
2004 Bender A, Mussa HY, Gill GS, Glen RC. Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT 3D). Journal of Medicinal Chemistry. 47: 6569-83. PMID 15588092 DOI: 10.1021/jm049611i  1
2004 Glen RC. New horizons in molecular informatics. Organic & Biomolecular Chemistry. 2: E5-6. PMID 15536510 DOI: 10.1039/b414850a  1
2004 Marsden PM, Puvanendrampillai D, Mitchell JB, Glen RC. Predicting protein-ligand binding affinities: a low scoring game? Organic & Biomolecular Chemistry. 2: 3267-73. PMID 15534704 DOI: 10.1039/B409570G  1
2004 Bender A, Glen RC. Molecular similarity: a key technique in molecular informatics. Organic & Biomolecular Chemistry. 2: 3204-18. PMID 15534697 DOI: 10.1039/B409813G  1
2004 Bender A, Mussa HY, Glen RC, Reiling S. Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance. Journal of Chemical Information and Computer Sciences. 44: 1708-18. PMID 15446830 DOI: 10.1021/ci0498719  1
2004 Karvounis G, Nerukh D, Glen RC. Water network dynamics at the critical moment of a peptide's beta-turn formation: a molecular dynamics study. The Journal of Chemical Physics. 121: 4925-35. PMID 15332928 DOI: 10.1063/1.1780152  1
2004 Moloney GP, Garavelas A, Martin GR, Maxwell M, Glen RC. Synthesis and serotonergic activity of variously substituted (3-amido)phenylpiperazine derivatives and benzothiophene-4-piperazine derivatives: novel antagonists for the vascular 5-HT1B receptor. European Journal of Medicinal Chemistry. 39: 305-21. PMID 15072840 DOI: 10.1016/j.ejmech.2003.12.008  1
2004 Bender A, Mussa HY, Glen RC, Reiling S. Molecular similarity searching using atom environments, information-based feature selection, and a naïve Bayesian classifier. Journal of Chemical Information and Computer Sciences. 44: 170-8. PMID 14741025 DOI: 10.1021/ci034207y  1
2003 Xing L, Glen RC, Clark RD. Predicting pK(a) by molecular tree structured fingerprints and PLS. Journal of Chemical Information and Computer Sciences. 43: 870-9. PMID 12767145 DOI: 10.1021/ci020386s  1
2002 Xing L, Glen RC. Novel methods for the prediction of logP, pK(a), and logD. Journal of Chemical Information and Computer Sciences. 42: 796-805. PMID 12132880 DOI: 10.1021/ci010315d  1
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