Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

Journal of Cheminformatics

Joel Freyss¹  Joel Wahl²  Modest von Korff²  Thomas Sander² 

[1] Global Information Systems, Idorsia Pharmaceuticals Ltd;Scientific Computing Drug Discovery, Idorsia Pharmaceuticals Ltd;

关键词: Force field parameterization;    Conformer generation;    MMFF94s;   

DOI  :  10.1186/s13321-019-0371-6

来源: DOAJ

【 摘 要 】

Abstract The Platinum dataset of protein-bound ligand conformations was used to benchmark the ability of the MMFF94s force field to generate bioactive conformations by minimization of randomly generated conformers. Torsion angle parameters that generally caused wrong geometries were reparameterized by conducting dihedral scans using ab initio calculations at the MP2 level. This reparameterization resulted in a systematic improvement of generated conformations.

【 授权许可】

Unknown