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