Fig. 1. The architecture of DeepLigBuilder, which contains two components: a 3D molecule generative network called L-Net (a) and an optimization module based on MCTS (b). (a) The architecture of L-Net. L-Net generates 3D molecular structures by iteratively editing the structure. A state encoder is used to analyze the existing structure, and a policy network is used for decision-making. (b) A schematic diagram of L-Net combined with MCTS to optimize drug-like molecules inside the protein binding pocket.