A novel strategy for prediction of human plasma protein binding using machine learning techniques
Yawen Yuan, Shuo Chang, Zheng Zhang, Zhigang Li, Size Li, Peng Xie, Wai‐Ping Yau, Hai‐Shu Lin, Weimin Cai, Yanchun Zhang, Xiaoqiang Xiang
Topics & Concepts
ADMEQuantitative structure–activity relationshipIn silicoApplicability domainTest setDrug discoveryTraining setComputer scienceMachine learningCross-validationPredictive modellingMean squared prediction errorArtificial intelligenceChemistryBioinformaticsPharmacokineticsBiologyBiochemistryGeneComputational Drug Discovery MethodsProtein purification and stabilityProtein Structure and Dynamics