Molecular dynamics-guided receptor-dependent 4D-QSAR studies of HDACs inhibitors
Zhihao Hu, Qian-xia Lin, Haiyun Liu, Tiansheng Zhao, Bowen Yang, Guo-Gang Tu
Topics & Concepts
Quantitative structure–activity relationshipChemistryRobustness (evolution)Molecular dynamicsVirtual screeningLinear regressionComputational biologyStereochemistryComputer scienceComputational chemistryMachine learningBiochemistryBiologyGeneHistone Deacetylase Inhibitors ResearchProtein Degradation and InhibitorsComputational Drug Discovery Methods