| 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 | 342 | 2016 |
| 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 | 165 | 2017 |
| Statistical analysis on the performance of molecular mechanics poisson–boltzmann surface area versus absolute binding free energy calculations: Bromodomains as a case study M Aldeghi, MJ Bodkin, S Knapp, PC Biggin Journal of chemical information and modeling 57 (9), 2203-2221, 2017 | 132 | 2017 |
| Knowledge-Based Approach to de Novo Design Using Reaction Vectors H Patel, MJ Bodkin, B Chen, VJ Gillet Journal of chemical information and modeling 49 (5), 1163-1184, 2009 | 96 | 2009 |
| Hydrophobic solvation in aqueous trifluoroethanol solution MJ Bodkin, JM Goodfellow Biopolymers 39 (1), 43-50, 1996 | 95 | 1996 |
| 3D QSAR methods: phase and catalyst compared DA Evans, TN Doman, DA Thorner, MJ Bodkin Journal of Chemical Information and Modeling 47 (3), 1248-1257, 2007 | 90 | 2007 |
| Large-scale analysis of water stability in bromodomain binding pockets with grand canonical Monte Carlo M Aldeghi, GA Ross, MJ Bodkin, JW Essex, S Knapp, PC Biggin Communications chemistry 1 (1), 19, 2018 | 73 | 2018 |
| Species selectivity of a nicotinic acetylcholine receptor agonist is conferred by two adjacent extracellular β4 amino acids that are implicated in the coupling of binding to … GT Young, LM Broad, R Zwart, PC Astles, M Bodkin, E Sher, NS Millar Molecular pharmacology 71 (2), 389-397, 2007 | 50 | 2007 |
| Development and application of a data-driven reaction classification model: comparison of an electronic lab notebook and medicinal chemistry literature GM Ghiandoni, MJ Bodkin, B Chen, D Hristozov, JEA Wallace, J Webster, ... Journal of chemical information and modeling 59 (10), 4167-4187, 2019 | 48 | 2019 |
| Competing interactions contributing to α‐helical stability in aqueous solution MJ Bodkin, JM Goodfellow Protein Science 4 (4), 603-612, 1995 | 42 | 1995 |
| Connecting gene expression data from connectivity map and in silico target predictions for small molecule mechanism-of-action analysis AC Ravindranath, N Perualila-Tan, A Kasim, G Drakakis, S Liggi, ... Molecular BioSystems 11 (1), 86-96, 2015 | 38 | 2015 |
| Guiding lead optimization with GPCR structure modeling and molecular dynamics A Heifetz, T James, I Morao, MJ Bodkin, PC Biggin Current opinion in pharmacology 30, 14-21, 2016 | 34 | 2016 |
| Extending In Silico Mechanism-of-Action Analysis by Annotating Targets with Pathways: Application to Cellular Cytotoxicity Readouts S Liggi, G Drakakis, A Koutsoukas, I Cortes–Ciriano, P Martínez–Alonso, ... Future Medicinal Chemistry 6 (18), 2029-2056, 2014 | 34 | 2014 |
| Janocchio—a Java applet for viewing 3D structures and calculating NMR couplings and NOEs DA Evans, MJ Bodkin, SR Baker, GJ Sharman Magnetic Resonance in Chemistry 45 (7), 595-600, 2007 | 33 | 2007 |
| Therapeutic potential of targeting plasminogen activator inhibitor-1 in COVID-19 TF Kellici, ES Pilka, MJ Bodkin Trends in pharmacological sciences 42 (6), 431-433, 2021 | 28 | 2021 |
| Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic … S Liggi, G Drakakis, AE Hendry, KM Hanson, SC Brewerton, GN Wheeler, ... Molecular Informatics 32 (11‐12), 1009-1024, 2013 | 28 | 2013 |
| Evaluation of water displacement energetics in protein binding sites with grid cell theory G Gerogiokas, MWY Southey, MP Mazanetz, A Hefeitz, M Bodkin, RJ Law, ... Physical Chemistry Chemical Physics 17 (13), 8416-8426, 2015 | 27 | 2015 |
| Hotspot identification and drug design of protein–protein interaction modulators using the fragment molecular orbital method S Monteleone, DG Fedorov, A Townsend-Nicholson, M Southey, ... Journal of Chemical Information and Modeling 62 (16), 3784-3799, 2022 | 24 | 2022 |
| Small-molecule modulators of serine protease inhibitor proteins (serpins) TF Kellici, ES Pilka, MJ Bodkin Drug Discovery Today 26 (2), 442-454, 2021 | 24 | 2021 |
| Characterizing interhelical interactions of G-protein coupled receptors with the fragment molecular orbital method A Heifetz, I Morao, MM Babu, T James, MWY Southey, DG Fedorov, ... Journal of Chemical Theory and Computation 16 (4), 2814-2824, 2020 | 23 | 2020 |