Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy JA Erickson, M Jalaie, DH Robertson, RA Lewis, M Vieth Journal of medicinal chemistry 47 (1), 45-55, 2004 | 483 | 2004 |
Three-dimensional pharmacophore methods in drug discovery AR Leach, VJ Gillet, RA Lewis, R Taylor Journal of medicinal chemistry 53 (2), 539-558, 2010 | 445 | 2010 |
Drug design by machine learning: The use of inductive logic programming to model the structure-activity relationships of trimethoprim analogues binding to dihydrofolate reductase RD King, S Muggleton, RA Lewis, MJ Sternberg Proceedings of the national academy of sciences 89 (23), 11322-11326, 1992 | 386 | 1992 |
The graphical representation of ADME-related molecule properties for medicinal chemists TJ Ritchie, P Ertl, R Lewis Drug Discovery Today 16 (1-2), 65-72, 2011 | 199 | 2011 |
Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine A Vulpetti, U Hommel, G Landrum, R Lewis, C Dalvit Journal of the American Chemical Society 131 (36), 12949-12959, 2009 | 144 | 2009 |
Docking and scoring-theoretically easy, practically impossible? B Coupez, RA Lewis Current medicinal chemistry 13 (25), 2995-3003, 2006 | 141 | 2006 |
Automated site-directed drug design using molecular lattices RA Lewis, DC Roe, C Huang, TE Ferrin, R Langridge, ID Kuntz Journal of molecular graphics 10 (2), 66-78, 1992 | 134 | 1992 |
New methodology for profiling combinatorial libraries and screening sets: cleaning up the design process with HARPick AC Good, RA Lewis Journal of medicinal chemistry 40 (24), 3926-3936, 1997 | 128 | 1997 |
Artificial intelligence in chemistry and drug design N Brown, P Ertl, R Lewis, T Luksch, D Reker, N Schneider Journal of Computer-Aided Molecular Design 34, 709-715, 2020 | 127 | 2020 |
Automated site-directed drug design: the concept of spacer skeletons for primary structure generation RA Lewis, PM Dean Proceedings of the Royal Society of London. B. Biological Sciences 236 (1283 …, 1989 | 124 | 1989 |
Similarity measures for rational set selection and analysis of combinatorial libraries: the diverse property-derived (DPD) approach RA Lewis, JS Mason, IM McLay Journal of chemical information and computer sciences 37 (3), 599-614, 1997 | 122 | 1997 |
D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies CD Parks, Z Gaieb, M Chiu, H Yang, C Shao, WP Walters, JM Jansen, ... Journal of computer-aided molecular design 34, 99-119, 2020 | 113 | 2020 |
Comparison of conformational analysis techniques to generate pharmacophore hypotheses using catalyst R Kristam, VJ Gillet, RA Lewis, D Thorner Journal of chemical information and modeling 45 (2), 461-476, 2005 | 113 | 2005 |
Automated site-directed drug design: the formation of molecular templates in primary structure generation RA Lewis, PM Dean Proceedings of the Royal Society of London. B. Biological Sciences 236 (1283 …, 1989 | 99 | 1989 |
A general method for exploiting QSAR models in lead optimization RA Lewis Journal of medicinal chemistry 48 (5), 1638-1648, 2005 | 89 | 2005 |
Current methods for site-directed structure generation RA Lewis, AR Leach Journal of computer-aided molecular design 8, 467-475, 1994 | 84 | 1994 |
In silico generation of novel, drug-like chemical matter using the LSTM neural network P Ertl, R Lewis, E Martin, V Polyakov arXiv preprint arXiv:1712.07449, 2017 | 76 | 2017 |
Molecular diversity in drug design PM Dean, RA Lewis Kluwer Academic Publishers, 1999 | 73 | 1999 |
Modern 2D QSAR for drug discovery RA Lewis, D Wood Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (6), 505-522, 2014 | 70 | 2014 |
Exploiting QSAR models in lead optimization. P Gedeck, RA Lewis Current opinion in drug discovery & development 11 (4), 569-575, 2008 | 67 | 2008 |