AI Docking

This module aims to help practitioners perform rapid evaluation of a molecular data set (usually ligand-based screening results or user-owned molecular data set) through AI technology.

Based on geometric deep learning, it learns target pocket information and small molecule structure information; reinforcement learning is used to sample the receptor flexible conformation while optimizing the binding conformation of the ligand molecule to predict the minimum free energy of molecule binding to the target pocket.

Create a Task

This GIF shows the steps to create an AI docking task in MolProphet: