Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential.

ABSTRACT: In this study, we systematically studied the energy distribution of bioactive conformations of small molecular ligands in their conformational ensembles using ANI-2X, a machine learning potential, in conjunction with one of our recently developed geometry optimization algorithms, known as a conjugate gradient with backtracking line search (CG-BS). We first evaluated the combination of these methods (ANI-2X/CG-BS) using two molecule sets. For the 231-molecule set, ab initio calculations were performed at both the ωB97X/6-31G(d) and B3LYP-D3BJ/DZVP levels for accuracy comparison, while for the 8,992-molecule set, ab initio calculations were carried out at the B3LYP-D3BJ/DZVP level. For each molecule in the two molecular sets, up to 10 conformations were generated, which diminish the influenc

SUBMITTER: Han F 

PROVIDER: S-EPMC10647024 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature