AI meets physics in computational structure-based drug discovery for GPCRs
Mayako Michino, Jérémie Vendôme, Irina Kufareva
Abstract
G protein-coupled receptors (GPCRs) are a prominent class of therapeutic targets for which structure-based drug discovery (SBDD) has traditionally been challenging to apply. However, recent artificial intelligence (AI)-powered breakthroughs have opened new avenues. Here, we discuss the impact of computational models on hit discovery and lead optimization for GPCRs. We also provide best practices for generating and validating predictive models for prospective use.
Topics & Concepts
Drug discoveryG protein-coupled receptorData scienceComputer scienceComputational biologyBioinformaticsMedicineBiologyReceptorInternal medicineReceptor Mechanisms and SignalingComputational Drug Discovery MethodsMonoclonal and Polyclonal Antibodies Research