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.

Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

Takaba K, Pulido I, Behara PK, Henry M, MacDermott-Opeskin H, Chodera JD, Wang Y
preprint: [arXiv]

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.