| 2D depiction of protein− ligand complexes AM Clark, P Labute Journal of chemical information and modeling 47 (5), 1933-1944, 2007 | 126 | 2007 |
| Exploiting machine learning for end-to-end drug discovery and development S Ekins, AC Puhl, KM Zorn, TR Lane, DP Russo, JJ Klein, AJ Hickey, ... Nature materials 18 (5), 435-441, 2019 | 125 | 2019 |
| Electrophilic Substitution Reactions at the Phenyl Ring of the Chelated 2-(2 ‘-Pyridyl) phenyl Ligand Bound to Ruthenium (II) or Osmium (II) AM Clark, CEF Rickard, WR Roper, LJ Wright Organometallics 18 (15), 2813-2820, 1999 | 86 | 1999 |
| Open source Bayesian models. 1. Application to ADME/Tox and drug discovery datasets AM Clark, K Dole, A Coulon-Spektor, A McNutt, G Grass, JS Freundlich, ... Journal of chemical information and modeling 55 (6), 1231-1245, 2015 | 77 | 2015 |
| Open source Bayesian models. 2. Mining a “big dataset” to create and validate models with ChEMBL AM Clark, S Ekins Journal of chemical information and modeling 55 (6), 1246-1260, 2015 | 67 | 2015 |
| Comparing multiple machine learning algorithms and metrics for estrogen receptor binding prediction DP Russo, KM Zorn, AM Clark, H Zhu, S Ekins Molecular pharmaceutics 15 (10), 4361-4370, 2018 | 64 | 2018 |
| 2D structure depiction AM Clark, P Labute, M Santavy Journal of chemical information and modeling 46 (3), 1107-1123, 2006 | 58 | 2006 |
| Detection and assignment of common scaffolds in project databases of lead molecules AM Clark, P Labute Journal of medicinal chemistry 52 (2), 469-483, 2009 | 52 | 2009 |
| Machine learning models identify molecules active against the Ebola virus in vitro S Ekins, JS Freundlich, AM Clark, M Anantpadma, RA Davey, P Madrid F1000Research 4, 2015 | 51 | 2015 |
| Mobile apps for chemistry in the world of drug discovery AJ Williams, S Ekins, AM Clark, JJ Jack, RL Apodaca Drug Discovery Today, 2011 | 51 | 2011 |
| Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery T Lane, DP Russo, KM Zorn, AM Clark, A Korotcov, V Tkachenko, ... Molecular pharmaceutics 15 (10), 4346-4360, 2018 | 50 | 2018 |
| Flexible 3D pharmacophores as descriptors of dynamic biological space JH Nettles, JL Jenkins, C Williams, AM Clark, A Bender, Z Deng, ... Journal of Molecular Graphics and Modelling 26 (3), 622-633, 2007 | 45 | 2007 |
| Incorporating green chemistry concepts into mobile chemistry applications and their potential uses S Ekins, AM Clark, AJ Williams ACS Sustainable Chemistry & Engineering 1 (1), 8-13, 2013 | 44 | 2013 |
| Bromination and nitration reactions of metallated (Ru and Os) multiaromatic ligands and crystal structures of selected products AM Clark, CEF Rickard, WR Roper, LJ Wright Journal of Organometallic Chemistry 598 (2), 262-275, 2000 | 43 | 2000 |
| Open drug discovery teams: a chemistry mobile app for collaboration S Ekins, AM Clark, AJ Williams Molecular informatics 31 (8), 585-597, 2012 | 36 | 2012 |
| Electron-probe microanalysis of gold-platinoid concentrates from southeast Borneo EF Stumpfl, AM Clark Transactions of the Institution of Mining and Metallurgy 74, 933-946, 1965 | 36 | 1965 |
| New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0 AM Clark, M Sarker, S Ekins Journal of cheminformatics 6 (1), 1-17, 2014 | 34 | 2014 |
| Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis S Ekins, R Pottorf, RC Reynolds, AJ Williams, AM Clark, JS Freundlich Journal of chemical information and modeling 54 (4), 1070-1082, 2014 | 34 | 2014 |
| Four disruptive strategies for removing drug discovery bottlenecks S Ekins, CL Waller, MP Bradley, AM Clark, AJ Williams Drug Discovery Today 18 (5-6), 265-271, 2013 | 34 | 2013 |
| Stepwise Conversion of an Osmium Trimethylstannyl Complex to a Triiodostannyl Complex and Nucleophilic Substitution Reactions at the Tin− Iodine Bonds AM Clark, CEF Rickard, WR Roper, TJ Woodman, LJ Wright Organometallics 19 (9), 1766-1774, 2000 | 32 | 2000 |
sean ekinsCollaborations Pharmaceuticals, Inc.Verified email at collaborationspharma.com
