| 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 | 288 | 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 | 262 | 2014 |
| 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 | 199 | 2021 |
| 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 | 176 | 2021 |
| 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 | 160 | 2020 |
| 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 | 142 | 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 | 133 | 2015 |
| 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 | 105 | 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 | 103 | 2020 |
| 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 | 103 | 2017 |
| Machine learning directed drug formulation development P Bannigan, M Aldeghi, Z Bao, F Häse, A Aspuru-Guzik, C Allen Advanced Drug Delivery Reviews 175, 113806, 2021 | 94 | 2021 |
| A molecular mechanism for transthyretin amyloidogenesis AW Yee, M Aldeghi, MP Blakeley, A Ostermann, PJ Mas, M Moulin, ... Nature communications 10 (1), 925, 2019 | 94 | 2019 |
| On scientific understanding with artificial intelligence M Krenn, R Pollice, SY Guo, M Aldeghi, A Cervera-Lierta, P Friederich, ... Nature Reviews Physics 4 (12), 761-769, 2022 | 91 | 2022 |
| 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 | 89 | 2018 |
| 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 | 88 | 2021 |
| 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 | 73 | 2016 |
| 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 | 69 | 2021 |
| Self‐driving platform for metal nanoparticle synthesis: combining microfluidics and machine learning H Tao, T Wu, S Kheiri, M Aldeghi, A Aspuru‐Guzik, E Kumacheva Advanced Functional Materials 31 (51), 2106725, 2021 | 62 | 2021 |
| 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 | 59 | 2018 |
| Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches V Gapsys, A Yildirim, M Aldeghi, Y Khalak, D Van der Spoel, BL de Groot Communications Chemistry 4 (1), 61, 2021 | 55 | 2021 |
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)Verified email at utoronto.ca
