A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions.
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ABSTRACT:
SUBMITTER: Kalinowsky L
PROVIDER: S-EPMC6641919 | biostudies-literature | 2018 May
REPOSITORIES: biostudies-literature
Publications
A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions.
Kalinowsky Lena L Weber Julia J Balasupramaniam Shantheya S Baumann Knut K Proschak Ewgenij E
ACS omega 20180528 5
The prediction of protein-ligand interactions and their corresponding binding free energy is a challenging task in structure-based drug design and related applications. Docking and scoring is broadly used to propose the binding mode and underlying interactions as well as to provide a measure for ligand affinity or differentiate between active and inactive ligands. Various studies have revealed that most docking software packages reliably predict the binding mode, although scoring remains a chall ...[more]
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