Annotation of Allosteric Compounds to Enhance Bioactivity Modeling for Class A GPCRs.

ABSTRACT: Proteins often have both orthosteric and allosteric binding sites. Endogenous ligands, such as hormones and neurotransmitters, bind to the orthosteric site, while synthetic ligands may bind to orthosteric or allosteric sites, which has become a focal point in drug discovery. Usually, such allosteric modulators bind to a protein noncompetitively with its endogenous ligand or substrate. The growing interest in allosteric modulators has resulted in a substantial increase of these entities and their features such as binding data in chemical libraries and databases. Although this data surge fuels research focused on allosteric modulators, binding data is unfortunately not always clearly indicated as being allosteric or orthosteric. Therefore, allosteric binding data is difficult to retrieve fro

SUBMITTER: Burggraaff L 

PROVIDER: S-EPMC7592116 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature