Matteo Aldeghi
Matteo Aldeghi
Vector Institute for Artificial Intelligence
Verified email at - Homepage
Cited by
Cited by
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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