DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction Prediction

1 code implementation • 19 Jan 2024 • Haoyu Lin, Shiwei Wang, Jintao Zhu, Yibo Li, Jianfeng Pei, Luhua Lai

In order to equip the model to generalize to conformations beyond the confines of crystal structures and to adapt to molecular docking and virtual screening tasks, we propose a multi-objective strategy, that is, the model outputs three scores for scoring and ranking, docking, and screening, and the training process optimizes these three objectives simultaneously.

Contrastive Learning Molecular Docking +1