1 citations · 1 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2023
Performance and Analysis of the Alchemical Transfer Method for Binding Free Energy Predictions of Diverse Ligands
Lieyang Chen, Yujie Wu, Chuanjie Wu +4
The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup wo…
physics.chem-ph2023★ 1 cited
Taming Multiple Binding Poses in Alchemical Binding Free Energy Prediction: the -cyclodextrin Host-Guest SAMPL9 Blinded Challenge
Sheenam Khuttan, Solmaz Azimi, Joe Z. Wu +4
We apply the Alchemical Transfer Method (ATM) and a bespoke fixed partial charge force field to the SAMPL9 bCD host-guest binding free energy prediction challenge that comprises a…
physics.chem-ph2019
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space
James M. Stevenson, Leif D. Jacobson, Yutong Zhao +5
We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL…