Ontology highlight
ABSTRACT:
SUBMITTER: Wang B
PROVIDER: S-EPMC2525740 | biostudies-literature | 2007 Oct
REPOSITORIES: biostudies-literature
Wang Bing B Westerhoff Lance M LM Merz Kenneth M KM
Journal of medicinal chemistry 20070915 21
We have generated docking poses for the FKBP-GPI complex using eight docking programs, and compared their scoring functions with scoring based on NMR chemical shift perturbations (NMRScore). Because the chemical shift perturbation (CSP) is exquisitely sensitive on the orientation of the ligand inside the binding pocket, NMRScore offers an accurate and straightforward approach to score different poses. All scoring functions were inspected by their abilities to highly rank the native-like structur ...[more]