Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

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...

Full description

Bibliographic Details
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

Internet

http://link.springer.com/article/10.1186/s13321-019-0371-6

Similar Items