DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening

1 code implementation • 10 Oct 2023 • Bowen Gao, Bo Qiang, Haichuan Tan, Minsi Ren, Yinjun Jia, Minsi Lu, Jingjing Liu, WeiYing Ma, Yanyan Lan

Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery.

Contrastive Learning Data Augmentation +3