| Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments G Madhavi Sastry, M Adzhigirey, T Day, R Annabhimoju, W Sherman Journal of computer-aided molecular design 27, 221-234, 2013 | 4908 | 2013 |
| Novel procedure for modeling ligand/receptor induced fit effects W Sherman, T Day, MP Jacobson, RA Friesner, R Farid Journal of medicinal chemistry 49 (2), 534-553, 2006 | 2016 | 2006 |
| Prediction of absolute solvation free energies using molecular dynamics free energy perturbation and the OPLS force field D Shivakumar, J Williams, Y Wu, W Damm, J Shelley, W Sherman Journal of chemical theory and computation 6 (5), 1509-1519, 2010 | 1663 | 2010 |
| Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ... Journal of the American Chemical Society 137 (7), 2695-2703, 2015 | 1125 | 2015 |
| Use of an induced fit receptor structure in virtual screening W Sherman, HS Beard, R Farid Chemical biology & drug design 67 (1), 83-84, 2006 | 695 | 2006 |
| Relative binding free energy calculations in drug discovery: recent advances and practical considerations Z Cournia, B Allen, W Sherman Journal of chemical information and modeling 57 (12), 2911-2937, 2017 | 593 | 2017 |
| ConfGen: a conformational search method for efficient generation of bioactive conformers KS Watts, P Dalal, RB Murphy, W Sherman, RA Friesner, JC Shelley Journal of chemical information and modeling 50 (4), 534-546, 2010 | 468 | 2010 |
| Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods J Duan, SL Dixon, JF Lowrie, W Sherman Journal of Molecular Graphics and Modelling 29 (2), 157-170, 2010 | 467 | 2010 |
| Probing the α‐helical structural stability of stapled p53 peptides: molecular dynamics simulations and analysis Z Guo, U Mohanty, J Noehre, TK Sawyer, W Sherman, G Krilov Chemical biology & drug design 75 (4), 348-359, 2010 | 432 | 2010 |
| Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase PW Snyder, J Mecinović, DT Moustakas, SW Thomas III, M Harder, ... Proceedings of the National Academy of Sciences 108 (44), 17889-17894, 2011 | 384 | 2011 |
| Water networks contribute to enthalpy/entropy compensation in protein–ligand binding B Breiten, MR Lockett, W Sherman, S Fujita, M Al-Sayah, H Lange, ... Journal of the American Chemical Society 135 (41), 15579-15584, 2013 | 382 | 2013 |
| Large-scale systematic analysis of 2D fingerprint methods and parameters to improve virtual screening enrichments M Sastry, JF Lowrie, SL Dixon, W Sherman Journal of chemical information and modeling 50 (5), 771-784, 2010 | 375 | 2010 |
| Rational approaches to improving selectivity in drug design DJ Huggins, W Sherman, B Tidor Journal of medicinal chemistry 55 (4), 1424-1444, 2012 | 371 | 2012 |
| Novel method for generating structure-based pharmacophores using energetic analysis NK Salam, R Nuti, W Sherman Journal of chemical information and modeling 49 (10), 2356-2368, 2009 | 345 | 2009 |
| Improving the prediction of absolute solvation free energies using the next generation OPLS force field D Shivakumar, E Harder, W Damm, RA Friesner, W Sherman Journal of chemical theory and computation 8 (8), 2553-2558, 2012 | 290 | 2012 |
| Applying physics-based scoring to calculate free energies of binding for single amino acid mutations in protein-protein complexes H Beard, A Cholleti, D Pearlman, W Sherman, KA Loving PloS one 8 (12), e82849, 2013 | 229 | 2013 |
| Rapid shape-based ligand alignment and virtual screening method based on atom/feature-pair similarities and volume overlap scoring GM Sastry, SL Dixon, W Sherman Journal of chemical information and modeling 51 (10), 2455-2466, 2011 | 229 | 2011 |
| Alchemical binding free energy calculations in AMBER20: Advances and best practices for drug discovery TS Lee, BK Allen, TJ Giese, Z Guo, P Li, C Lin, TD McGee Jr, ... Journal of Chemical Information and Modeling 60 (11), 5595-5623, 2020 | 222 | 2020 |
| Affinity enhancement of an in vivo matured therapeutic antibody using structure‐based computational design LA Clark, PA Boriack‐Sjodin, J Eldredge, C Fitch, B Friedman, KJM Hanf, ... Protein science 15 (5), 949-960, 2006 | 217 | 2006 |
| Modeling local structural rearrangements using FEP/REST: application to relative binding affinity predictions of CDK2 inhibitors L Wang, Y Deng, JL Knight, Y Wu, B Kim, W Sherman, JC Shelley, T Lin, ... Journal of chemical theory and computation 9 (2), 1282-1293, 2013 | 209 | 2013 |
Thijs BeumingLatham Biopharm Group在 lathambiopharm.com 的电子邮件经过验证
