Machine learning-based QSAR and structure-based virtual screening guided discovery of novel mIDH1 inhibitors from natural products
Hailong Bai, Y. Cheng, Shunjiang Jia, Xiaorui Wang, Ruyi Jin, Hui Guo, Yuping Tang, Yuwei Wang
Topics & Concepts
Virtual screeningQuantitative structure–activity relationshipNatural (archaeology)Computer scienceDrug discoveryComputational biologyArtificial intelligenceMachine learningChemistryBiologyBiochemistryPaleontologyUbiquitin and proteasome pathwaysProtein Degradation and Inhibitorsinterferon and immune responses