Three-dimensional descriptors for aminergic GPCRs: dependence on docking conformation and crystal structure.

ABSTRACT: Three-dimensional descriptors are often used to search for new biologically active compounds, in both ligand- and structure-based approaches, capturing the spatial orientation of molecules. They frequently constitute an input for machine learning-based predictions of compound activity or quantitative structure-activity relationship modeling; however, the distribution of their values and the accuracy of depicting compound orientations might have an impact on the power of the obtained predictive models. In this study, we analyzed the distribution of three-dimensional descriptors calculated for docking poses of active and inactive compounds for all aminergic G protein-coupled receptors with available crystal structures, focusing on the variation in conformations for different receptors and cr

SUBMITTER: Jastrzebski S 

PROVIDER: S-EPMC6682580 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature