John D Chodera

74PUBLICATIONS
300CO-AUTHORS
Biomolecular modelling and designCharacterisation of biological macromoleculesMedical virologyCheminformatics and quantitative structure-activity relationshipsComputational chemistry
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Publications (74)

|Sep 24, 2026
Physical priors improve performance of structure-based binding affinity models.

|Aug 20, 2026
Kinase inhibitors can change protonation or tautomeric state upon binding.

|Jul 09, 2026
Linking biochemical and cellular efficacy of MERS coronavirus main protease inhibitors.

|May 25, 2026
Mapping the avoid-ome: a systematic open-science approach to predictive ADMET.

|May 21, 2026
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.

|Apr 21, 2026
Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model.

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Frequent Collaborators

18 joint publications

David Mobley

11 joint publications

Michael R Shirts

9 joint publications

Sukrit Singh

9 joint publications

Iván Pulido