Machine-learned molecular mechanics force fields from large-scale quantum chemical data

Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Chemical Science 15:12861, 2024 [DOI] [arXiv preprint]

We present a new self-consistent MM force field trained on $>$1.1M quantum chemical calculations that uses graph nets to achieve high accuracy and produce accurate protein-ligand binding free energies.

Death by a thousand cuts through kinase inhibitor combinations that maximize selectivity and enable rational multitargeting

Outhwaite IR, Singh S, Berger B-T, Knapp S, Chodera JD, Seeliger MA
eLife 12:e86189, 2024 [DOI] [bioRxiv] [GitHub]

We show how combinations of kinase inhibitors can achieve selectivity gains for rational kinase polypharmacology.