Matteo Aldeghi
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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
Two‐and three‐dimensional rings in drugs
M Aldeghi, S Malhotra, DL Selwood, AWE Chan
Chemical biology & drug design 83 (4), 450-461, 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
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
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
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
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
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
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
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
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
A molecular mechanism for transthyretin amyloidogenesis
AW Yee, M Aldeghi, MP Blakeley, A Ostermann, PJ Mas, M Moulin, ...
Nature communications 10 (1), 925, 2019
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
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
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
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
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
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
A graph representation of molecular ensembles for polymer property prediction
M Aldeghi, CW Coley
Chemical Science 13 (35), 10486-10498, 2022
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
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Articles 1–20