Mike J. Bodkin

The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR–Ligand Interactions

Alexander Heifetz, Ewa I. Chudyk, Laura Gleave et al. · Journal of Chemical Information and Modeling · 2015 · 112 citations

Pharmacy, Chemistry, Medicinal Chemistry +13

Fragment Molecular Orbital Method Applied to Lead Optimization of Novel Interleukin-2 Inducible T-Cell Kinase (ITK) Inhibitors

Alexander Heifetz, Giancarlo Trani, Matteo Aldeghi et al. · Journal of Medicinal Chemistry · 2016 · 80 citations

Pharmacy, Medicinal Chemistry, Pharmacology +17

Learning protein-ligand binding affinity with atomic environment vectors

Rocco Meli, Andrew Anighoro, Mike J. Bodkin et al. · Journal of Cheminformatics · 2021 · 72 citations · Full text

Life Sciences, Bioinformatics, Chemistry +17

Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method

Iñaki Morao, Dmitri G. Fedorov, Michelle Southey et al. · Journal of Computational Chemistry · 2017 · 56 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +14

Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A_2A Receptor Binders

Andrew Potterton, Fouad S. Husseini, Michelle Southey et al. · Journal of Chemical Theory and Computation · 2019 · 56 citations

Natural Sciences, Chemistry, Pharmacology +17