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#artificial intelligence #machine learning #large language models #generative ai #reinforcement learning #diffusion models #federated learning #explainable ai #protein folding #small language model Review

Facilitating structure-based drug discovery with an artificial intelligence-driven virtual screening platform.

Shu-kai Gu Xujun Zhang Mengwu Xiao Yuntao Qian Bo Liu Hao Luo Hong-yan Du Odin Zhang Minjie Mou Tingting Fu Xiaorui Wang Jingxuan Ge Chao Shen Feng Zhu X. Yao Huanxiang Liu Tingjun Hou Yu Kang
Jun 2026 · Nature Protocols · 1 citation · 44 references
Medicine

TL;DR

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.

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