| 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 | 219 | 2016 |
| Two‐and Three‐dimensional Rings in Drugs M Aldeghi, S Malhotra, DL Selwood, AWE Chan Chemical biology & drug design 83 (4), 450-461, 2014 | 175 | 2014 |
| 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 | 107 | 2017 |
| Selective targeting of the BRG/PB1 bromodomains impairs embryonic and trophoblast stem cell maintenance O Fedorov, J Castex, C Tallant, DR Owen, S Martin, M Aldeghi, ... Science advances 1 (10), e1500723, 2015 | 101 | 2015 |
| Large scale relative protein ligand binding affinities using non-equilibrium alchemy V Gapsys, L Pérez-Benito, M Aldeghi, D Seeliger, H Van Vlijmen, ... Chemical Science 11 (4), 1140-1152, 2020 | 86 | 2020 |
| 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 | 86 | 2016 |
| 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 | 77 | 2017 |
| The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations A Rizzi, T Jensen, DR Slochower, M Aldeghi, V Gapsys, D Ntekoumes, ... Journal of computer-aided molecular design 34 (5), 601-633, 2020 | 69 | 2020 |
| Data-driven strategies for accelerated materials design R Pollice, G dos Passos Gomes, M Aldeghi, RJ Hickman, M Krenn, ... Accounts of Chemical Research 54 (4), 849-860, 2021 | 66 | 2021 |
| A molecular mechanism for transthyretin amyloidogenesis AW Yee, M Aldeghi, MP Blakeley, A Ostermann, PJ Mas, M Moulin, ... Nature communications 10 (1), 1-10, 2019 | 57 | 2019 |
| 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 | 57 | 2016 |
| Accurate estimation of ligand binding affinity changes upon protein mutation M Aldeghi, V Gapsys, BL de Groot ACS central science 4 (12), 1708-1718, 2018 | 53 | 2018 |
| 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), 1-12, 2018 | 42 | 2018 |
| Nanoparticle synthesis assisted by machine learning H Tao, T Wu, M Aldeghi, TC Wu, A Aspuru-Guzik, E Kumacheva Nature Reviews Materials 6 (8), 701-716, 2021 | 28 | 2021 |
| Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge F Häse, M Aldeghi, RJ Hickman, LM Roch, A Aspuru-Guzik Applied Physics Reviews 8, 031406, 2021 | 28 | 2021 |
| Olympus: a benchmarking framework for noisy optimization and experiment planning F Häse, M Aldeghi, RJ Hickman, LM Roch, M Christensen, E Liles, ... Machine Learning: Science and Technology 2 (3), 035021, 2021 | 26 | 2021 |
| Predicting kinase inhibitor resistance: physics-based and data-driven approaches M Aldeghi, V Gapsys, BL de Groot ACS central science 5 (8), 1468-1474, 2019 | 25 | 2019 |
| Using the fragment molecular orbital method to investigate agonist–orexin-2 receptor interactions A Heifetz, M Aldeghi, EI Chudyk, DG Fedorov, MJ Bodkin, PC Biggin Biochemical Society Transactions 44 (2), 574-581, 2016 | 23 | 2016 |
| Absolute alchemical free energy calculations for ligand binding: A beginner’s guide M Aldeghi, JP Bluck, PC Biggin Computational Drug Discovery and Design, 199-232, 2018 | 21 | 2018 |
| Assigning confidence to molecular property prediction AK Nigam, R Pollice, MFD Hurley, RJ Hickman, M Aldeghi, N Yoshikawa, ... Expert opinion on drug discovery 16 (9), 1009-1023, 2021 | 19 | 2021 |
Philip C. BigginProfessor of Computational Biochemistry, University of OxfordVerified email at bioch.ox.ac.uk
