| A community effort to assess and improve drug sensitivity prediction algorithms JC Costello, LM Heiser, E Georgii, M Gönen, MP Menden, NJ Wang, ... Nature biotechnology 32 (12), 1202-1212, 2014 | 814 | 2014 |
| Molecular similarity: a key technique in molecular informatics A Bender, RC Glen Organic & biomolecular chemistry 2 (22), 3204-3218, 2004 | 751 | 2004 |
| Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ... Journal of computer-aided molecular design 25, 533-554, 2011 | 670 | 2011 |
| DeepSynergy: predicting anti-cancer drug synergy with Deep Learning K Preuer, RPI Lewis, S Hochreiter, A Bender, KC Bulusu, G Klambauer Bioinformatics 34 (9), 1538-1546, 2018 | 530 | 2018 |
| Recognizing pitfalls in virtual screening: a critical review T Scior, A Bender, G Tresadern, JL Medina-Franco, K Martínez-Mayorga, ... Journal of chemical information and modeling 52 (4), 867-881, 2012 | 507 | 2012 |
| Integrating high-content screening and ligand-target prediction to identify mechanism of action DW Young, A Bender, J Hoyt, E McWhinnie, GW Chirn, CY Tao, ... Nature chemical biology 4 (1), 59-68, 2008 | 407 | 2008 |
| Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance A Bender, HY Mussa, RC Glen, S Reiling Journal of chemical information and computer sciences 44 (5), 1708-1718, 2004 | 405 | 2004 |
| Analysis of pharmacology data and the prediction of adverse drug reactions and off‐target effects from chemical structure A Bender, J Scheiber, M Glick, JW Davies, K Azzaoui, J Hamon, L Urban, ... ChemMedChem: Chemistry Enabling Drug Discovery 2 (6), 861-873, 2007 | 398 | 2007 |
| Diversity-oriented synthesis; a spectrum of approaches and results RJ Spandl, A Bender, DR Spring Organic & biomolecular chemistry 6 (7), 1149-1158, 2008 | 373 | 2008 |
| From in silico target prediction to multi-target drug design: Current databases, methods and applications A Koutsoukas, B Simms, J Kirchmair, PJ Bond, AV Whitmore, S Zimmer, ... Journal of proteomics 74 (12), 2554-2574, 2011 | 368 | 2011 |
| How similar are similarity searching methods? A principal component analysis of molecular descriptor space A Bender, JL Jenkins, J Scheiber, SCK Sukuru, M Glick, JW Davies Journal of chemical information and modeling 49 (1), 108-119, 2009 | 350 | 2009 |
| Molecular similarity searching using atom environments, information-based feature selection, and a naive Bayesian classifier A Bender, HY Mussa, RC Glen, S Reiling Journal of chemical information and computer sciences 44 (1), 170-178, 2004 | 339 | 2004 |
| A community computational challenge to predict the activity of pairs of compounds M Bansal, J Yang, C Karan, MP Menden, JC Costello, H Tang, G Xiao, ... Nature biotechnology 32 (12), 1213-1222, 2014 | 338 | 2014 |
| Multi-parameter phenotypic profiling: using cellular effects to characterize small-molecule compounds Y Feng, TJ Mitchison, A Bender, DW Young, JA Tallarico Nature Reviews Drug Discovery 8 (7), 567-578, 2009 | 334 | 2009 |
| Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, ... Journal of chemical information and modeling 52 (3), 617-648, 2012 | 316 | 2012 |
| Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME RC Glen, A Bender, CH Arnby, L Carlsson, S Boyer, J Smith IDrugs 9 (3), 199, 2006 | 298 | 2006 |
| Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 1: Ways to make an impact, and why we are not there yet A Bender, I Cortés-Ciriano Drug discovery today 26 (2), 511-524, 2021 | 274 | 2021 |
| Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization F Nigsch, A Bender, B van Buuren, J Tissen, E Nigsch, JBO Mitchell Journal of chemical information and modeling 46 (6), 2412-2422, 2006 | 252 | 2006 |
| Bridging chemical and biological space:target fishing using 2D and 3D molecular descriptors JH Nettles, JL Jenkins, A Bender, Z Deng, JW Davies, M Glick Journal of medicinal chemistry 49 (23), 6802-6810, 2006 | 234 | 2006 |
| In silico target fishing: Predicting biological targets from chemical structure JL Jenkins, A Bender, JW Davies Drug Discovery Today: Technologies 3 (4), 413-421, 2006 | 221 | 2006 |
robert c. glenCambridge University and Imperial College LondonPatvirtintas el. paštas cam.ac.uk
