| Water Network Perturbation in Ligand Binding: Adenosine A2A Antagonists as a Case Study A Bortolato, BG Tehan, MS Bodnarchuk, JW Essex, JS Mason Journal of chemical information and modeling 53 (7), 1700-1713, 2013 | 135 | 2013 |
| Water sites, networks, and free energies with grand canonical Monte Carlo GA Ross, MS Bodnarchuk, JW Essex Journal of the American Chemical Society 137 (47), 14930-14943, 2015 | 120 | 2015 |
| Water, water, everywhere… It's time to stop and think MS Bodnarchuk Drug Discovery Today 21 (7), 1139-1146, 2016 | 86 | 2016 |
| Lowering lipophilicity by adding carbon: one-carbon bridges of morpholines and piperazines SL Degorce, MS Bodnarchuk, IA Cumming, JS Scott Journal of Medicinal Chemistry 61 (19), 8934-8943, 2018 | 62 | 2018 |
| Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C JG Kettle, SK Bagal, S Bickerton, MS Bodnarchuk, J Breed, RJ Carbajo, ... Journal of medicinal chemistry 63 (9), 4468-4483, 2020 | 59 | 2020 |
| Strategies to calculate water binding free energies in protein–ligand complexes MS Bodnarchuk, R Viner, J Michel, JW Essex Journal of Chemical Information and Modeling 54 (6), 1623-1633, 2014 | 55 | 2014 |
| Alkynyl benzoxazines and dihydroquinazolines as cysteine targeting covalent warheads and their application in identification of selective irreversible kinase inhibitors K McAulay, EA Hoyt, M Thomas, M Schimpl, MS Bodnarchuk, HJ Lewis, ... Journal of the American Chemical Society 142 (23), 10358-10372, 2020 | 50 | 2020 |
| Lowering Lipophilicity by Adding Carbon: AzaSpiroHeptanes, a logD Lowering Twist SL Degorce, MS Bodnarchuk, JS Scott ACS Medicinal Chemistry Letters 10 (8), 1198-1204, 2019 | 40 | 2019 |
| Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRASG12C JG Kettle, SK Bagal, S Bickerton, MS Bodnarchuk, S Boyd, J Breed, ... Journal of Medicinal Chemistry 65 (9), 6940-6952, 2022 | 31 | 2022 |
| Polyelectrolyte p K a from experiment and molecular dynamics simulation MS Bodnarchuk, KEB Doncom, DB Wright, DM Heyes, D Dini, RK O'Reilly RSC advances 7 (32), 20007-20014, 2017 | 24 | 2017 |
| Role of Deprotonation Free Energies in pKa Prediction and Molecule Ranking MS Bodnarchuk, DM Heyes, D Dini, S Chahine, S Edwards Journal of Chemical Theory and Computation 10 (6), 2537-2545, 2014 | 22 | 2014 |
| ProtoCaller: robust automation of binding free energy calculations M Suruzhon, T Senapathi, MS Bodnarchuk, R Viner, ID Wall, CB Barnett, ... Journal of Chemical Information and Modeling 60 (4), 1917-1921, 2020 | 20 | 2020 |
| Utilizing grand canonical Monte Carlo methods in drug discovery MS Bodnarchuk, MJ Packer, A Haywood ACS Medicinal Chemistry Letters 11 (1), 77-82, 2019 | 19 | 2019 |
| Sensitivity of binding free energy calculations to initial protein crystal structure M Suruzhon, MS Bodnarchuk, A Ciancetta, R Viner, ID Wall, JW Essex Journal of Chemical Theory and Computation 17 (3), 1806-1821, 2021 | 17 | 2021 |
| Virtual Screening Approach to Identifying a Novel and Tractable Series of Pseudomonas aeruginosa Elastase Inhibitors S Leiris, DT Davies, N Sprynski, J Castandet, L Beyria, MS Bodnarchuk, ... ACS Medicinal Chemistry Letters 12 (2), 217-227, 2021 | 17 | 2021 |
| Self-assembly of calcium carbonate nanoparticles in water and hydrophobic solvents MS Bodnarchuk, D Dini, DM Heyes, S Chahine, S Edwards The Journal of Physical Chemistry C 118 (36), 21092-21103, 2014 | 11 | 2014 |
| Response of calcium carbonate nanoparticles in hydrophobic solvent to pressure, temperature, and water MS Bodnarchuk, DM Heyes, A Breakspear, S Chahine, S Edwards, D Dini The Journal of Physical Chemistry C 119 (29), 16879-16888, 2015 | 9 | 2015 |
| Virtual screening in the cloud identifies potent and selective ROS1 kinase inhibitors D Petrovic, JS Scott, MS Bodnarchuk, O Lorthioir, S Boyd, GM Hughes, ... Journal of Chemical Information and Modeling 62 (16), 3832-3843, 2022 | 7 | 2022 |
| Intramolecular Ring-Opening of Oxetanes: Access to Functionalised Hydroxymethyl 2, 3-Dihydroimidazo [1, 2-c] quinazolines SK Bagal, MS Bodnarchuk, TA King, D McKerrecher, X Luo, P Wang, ... Synlett 31 (05), 502-506, 2020 | 7 | 2020 |
| Molecular dynamics studies of overbased detergents on a water surface MS Bodnarchuk, D Dini, DM Heyes, A Breakspear, S Chahine Langmuir 33 (29), 7263-7270, 2017 | 7 | 2017 |
