Comprehensive Assessment and Benchmark of Deep Generative Models for Proteolysis TArgeting Chimera (PROTAC) Design
Jieyu Jin, Tingjun Hou, Huanxiang Liu et al.
· Journal of Chemical Informat... · 0 citations
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Facilitating structure-based drug discovery with an artificial intelligence-driven virtual screening platform.
The Comprehensive VS Platform with AI Engine (CVSP-AIE) for drug discovery from compound libraries integrates three AI models: KarmaDock, a fast docking model that directly updates atomic coordinates; CarsiDock, an accurate docking model that predicts protein-ligand distances and reconstructs binding poses; and RTMScore, an accurate scoring model that learns residue-atom distance distributions for affinity prediction.
Shu-kai Gu, Xujun Zhang, Mengwu Xiao et al.
· Nature Protocols · 1 citation