GPCRVS - AI-driven Decision Support System for GPCR Virtual Screening.

ABSTRACT: G protein-coupled receptors (GPCRs) constitute the largest and most frequently used family of molecular drug targets. The simplicity of GPCR drug design results from their common seven-transmembrane-helix topology and well-understood signaling pathways. GPCRs are extremely sensitive to slight changes in the chemical structure of compounds, which allows for the reliable design of highly selective and specific drugs. Only recently has the number of GPCR structures, both in their active and inactive conformations, together with their active ligands, become sufficient to comprehensively apply machine learning in decision support systems to predict compound activity in drug design. Here, we describe GPCRVS, an efficient machine learning system for the online assessment of the compound activity

SUBMITTER: Latek D 

PROVIDER: S-EPMC11900134 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature