Structure and dynamics in drug discovery
Haixin Wei, J. Andrew McCammon
Abstract
The roles of computing in structure-based drug discovery are considered, from early studies based on some of the first experimental structures of enzyme-inhibitor complexes, through the use of advanced molecular dynamics simulations and machine learning methods. This perspective aims to explore the history, current trends, and future directions of these methodologies.
Topics & Concepts
DrugDrug discoveryDynamics (music)Computer scienceMedicinePsychologyPharmacologyBioinformaticsBiologyPedagogyComputational Drug Discovery MethodsProtein Structure and DynamicsPharmacogenetics and Drug Metabolism