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

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 limitation 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 GPCRs-specific chemogenomics knowledgebase (KB) (DAKB-GPCRs) for its research that implemented with our established and novel chemogenomics tools as well as algorithms for data analyses and visualization. Our established TargetHunter and HTDocking, as well as our novel tools that include target classification and Spider Plot are compiled into the platform. ...