PIGNet2: a versatile deep learning-based protein–ligand interaction prediction model for binding affinity scoring and virtual screening
Seokhyun Moon, Sang-Yeon Hwang, Jaechang Lim, Woo Youn Kim
Abstract
PIGNet2, a versatile protein–ligand interaction prediction model that performs well in both molecule identification and optimization, demonstrates its potential in early-stage drug discovery.
Topics & Concepts
Virtual screeningDrug discoveryIdentification (biology)Ligand (biochemistry)Computer scienceProtein ligandComputational biologyArtificial intelligenceMachine learningDrug targetChemistryBiologyBiochemistryReceptorBotanyComputational Drug Discovery MethodsMicrobial Natural Products and BiosynthesisProtein Structure and Dynamics