| Accurate calculation of the absolute free energy of binding for drug molecules M Aldeghi, A Heifetz, MJ Bodkin, S Knapp, PC Biggin Chemical science 7 (1), 207-218, 2016 | 302 | 2016 |
| G protein-coupled receptors: in silico drug discovery in 3D OM Becker, Y Marantz, S Shacham, B Inbal, A Heifetz, O Kalid, ... Proceedings of the National Academy of Sciences 101 (31), 11304-11309, 2004 | 210 | 2004 |
| An integrated in silico 3D model-driven discovery of a novel, potent, and selective amidosulfonamide 5-HT1A agonist (PRX-00023) for the treatment of anxiety and depression OM Becker, DS Dhanoa, Y Marantz, D Chen, S Shacham, S Cheruku, ... Journal of medicinal chemistry 49 (11), 3116-3135, 2006 | 189 | 2006 |
| Electrostatics in protein–protein docking A Heifetz, E Katchalski‐Katzir, M Eisenstein Protein Science 11 (3), 571-587, 2002 | 165 | 2002 |
| Predictions of ligand selectivity from absolute binding free energy calculations M Aldeghi, A Heifetz, MJ Bodkin, S Knapp, PC Biggin Journal of the American Chemical Society 139 (2), 946-957, 2017 | 149 | 2017 |
| PREDICT modeling and in‐silico screening for G‐protein coupled receptors S Shacham, Y Marantz, S Bar‐Haim, O Kalid, D Warshaviak, N Avisar, ... Proteins: Structure, Function, and Bioinformatics 57 (1), 51-86, 2004 | 137 | 2004 |
| The Fragment molecular orbital method reveals new insight into the chemical nature of GPCR–ligand interactions A Heifetz, EI Chudyk, L Gleave, M Aldeghi, V Cherezov, DG Fedorov, ... Journal of chemical information and modeling 56 (1), 159-172, 2016 | 108 | 2016 |
| Fragment molecular orbital method applied to lead optimization of novel interleukin-2 inducible T-cell kinase (ITK) inhibitors A Heifetz, G Trani, M Aldeghi, CH MacKinnon, PA McEwan, FA Brookfield, ... Journal of medicinal chemistry 59 (9), 4352-4363, 2016 | 81 | 2016 |
| Effect of local shape modifications of molecular surfaces on rigid-body protein–protein docking A Heifetz, M Eisenstein Protein Engineering 16 (3), 179-185, 2003 | 70 | 2003 |
| Quantum mechanics in drug discovery A Heifetz Humana Press, 2020 | 55 | 2020 |
| Substituted aminopyrimidine compounds as neurokinin antagonists D Dhanoa, O Becker, S Noiman, V Kesavan, A Sharadendu, P Mohanty, ... US Patent App. 10/626,085, 2004 | 54 | 2004 |
| Study of human Orexin-1 and-2 G-protein-coupled receptors with novel and published antagonists by modeling, molecular dynamics simulations, and site-directed mutagenesis A Heifetz, GB Morris, PC Biggin, O Barker, T Fryatt, J Bentley, D Hallett, ... Biochemistry 51 (15), 3178-3197, 2012 | 50 | 2012 |
| Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders A Potterton, FS Husseini, MWY Southey, MJ Bodkin, A Heifetz, ... Journal of Chemical Theory and Computation 15 (5), 3316-3330, 2019 | 49 | 2019 |
| Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method I Morao, DG Fedorov, R Robinson, M Southey, A Townsend‐Nicholson, ... Journal of computational chemistry 38 (23), 1987-1990, 2017 | 47 | 2017 |
| GPCR structure, function, drug discovery and crystallography: report from academia-industry international conference (UK Royal Society) Chicheley Hall, 1–2 September 2014 A Heifetz, GFX Schertler, R Seifert, CG Tate, PM Sexton, VV Gurevich, ... Naunyn-Schmiedeberg's archives of pharmacology 388, 883-903, 2015 | 47 | 2015 |
| Toward an understanding of agonist binding to human Orexin-1 and Orexin-2 receptors with G-protein-coupled receptor modeling and site-directed mutagenesis A Heifetz, O Barker, GB Morris, RJ Law, M Slack, PC Biggin Biochemistry 52 (46), 8246-8260, 2013 | 45 | 2013 |
| The longevity gene INDY (I'm Not Dead Yet) in metabolic control: Potential as pharmacological target DM Willmes, A Kurzbach, C Henke, T Schumann, G Zahn, A Heifetz, ... Pharmacology & Therapeutics 185, 1-11, 2018 | 42 | 2018 |
| Multiparameter Optimization in CNS Drug Discovery: Design of Pyrimido[4,5-d]azepines as Potent 5-Hydroxytryptamine 2C (5-HT2C) Receptor Agonists with Exquisite Functional … RI Storer, PE Brennan, AD Brown, PJ Bungay, KM Conlon, MS Corbett, ... Journal of Medicinal Chemistry 57 (12), 5258-5269, 2014 | 36 | 2014 |
| Piperidinylamino-thieno [2, 3-D] pyrimidine compounds DS Dhanoa, O Becker, S Noiman, AS Reddy, SR Cheruku, RE Melendez, ... US Patent 7,612,078, 2009 | 36 | 2009 |
| New piperidinylamino-thieno [2, 3-D] pyrimidine compounds D Dhanoa, O Becker, S Noiman, S Reddy, S Cheruku, R Mele'ndez, ... US Patent App. 10/947,995, 2005 | 35 | 2005 |
