| 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 | 171 | 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 | 129 | 2014 |
| 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 | 90 | 2015 |
| 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 | 79 | 2017 |
| 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 | 76 | 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 | 51 | 2017 |
| 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 | 50 | 2016 |
| 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 | 38 | 2020 |
| 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 | 37 | 2019 |
| 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 | 34 | 2020 |
| 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 | 32 | 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 | 32 | 2018 |
| 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 | 22 | 2016 |
| 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 | 15 | 2019 |
| 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 | 13 | 2018 |
| Exploring GPCR-ligand interactions with the fragment molecular orbital (FMO) method EI Chudyk, L Sarrat, M Aldeghi, DG Fedorov, MJ Bodkin, T James, ... Computational Methods for GPCR Drug Discovery, 179-195, 2018 | 13 | 2018 |
| Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5-HT2C over 5-HT2B A Heifetz, RI Storer, G McMurray, T James, I Morao, M Aldeghi, MJ Bodkin, ... ACS chemical biology 11 (5), 1372-1382, 2016 | 10 | 2016 |
| 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 | 9 | 2020 |
| Characterising GPCR–ligand interactions using a fragment molecular orbital-based approach A Heifetz, T James, M Southey, I Morao, M Aldeghi, L Sarrat, DG Fedorov, ... Current opinion in structural biology 55, 85-92, 2019 | 9 | 2019 |
| 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 | 7 | 2021 |
Philip C. BigginProfessor of Computational Biochemistry, University of OxfordVerified email at bioch.ox.ac.uk
