DAKB-GPCRs: An Integrated Computational Platform for Drug Abuse Related GPCRs.

ABSTRACT: Drug abuse (DA) or drug addiction is a complicated brain disorder which is commonly considered as neurobiological impairments caused by both genetic factors and environmental effects. Among DA-related targets, G protein-coupled receptors (GPCRs) play an important role in DA therapy. However, only 52 GPCRs have been published with crystal structures in the recent two decades. In the effort to overcome the limitations of crystal structure and conformational diversity of GPCRs, we built homology models and performed conformational searches by molecular dynamics (MD) simulation. To accelerate and facilitate the drug abuse research, we construct a DA-related GPCR-specific chemogenomics knowledgebase (KB) (DAKB-GPCRs) for its research that can be implemented with our established and novel chemog

SUBMITTER: Chen M 

PROVIDER: S-EPMC6758544 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature