Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

• Main Authors: Joel Wahl, Joel Freyss, Modest von Korff, Thomas Sander
• Format: Article
• Language: English
• Published: BMC 2019-08-01
• Series: Journal of Cheminformatics
• Subjects: Force field parameterization; Conformer generation; MMFF94s
• Online Access: http://link.springer.com/article/10.1186/s13321-019-0371-6
• ISSN: 1758-2946

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.