Ontology highlight
ABSTRACT:
SUBMITTER: Fukunishi Y
PROVIDER: S-EPMC5297997 | biostudies-literature | 2017 Jan
REPOSITORIES: biostudies-literature
Fukunishi Yoshifumi Y Yamasaki Satoshi S Yasumatsu Isao I Takeuchi Koh K Kurosawa Takashi T Nakamura Haruki H
Molecular informatics 20160429 1-2
In order to improve docking score correction, we developed several structure-based quantitative structure activity relationship (QSAR) models by protein-drug docking simulations and applied these models to public affinity data. The prediction models used descriptor-based regression, and the compound descriptor was a set of docking scores against multiple (∼600) proteins including nontargets. The binding free energy that corresponded to the docking score was approximated by a weighted average of ...[more]