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Thermodynamics-Informed Accurate pKa Prediction and Protonation State Generation in PlayMolecule AI
Francesco Pesce, Stephen Farr, Gianni de Fabritiis
Accurate prediction of acid dissociation constants (p) and the determination of dominant protonation states is critical in drug discovery, influencing molecular properti…
AceFF: A State-of-the-Art Machine Learning Potential for Small Molecules
Stephen E. Farr, Stefan Doerr, Antonio Mirarchi +2
We introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to D…
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
Francesc Sabanés Zariquiey, Stephen E. Farr, Stefan Doerr +1
Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand…