Source code for "deep contrastive learning enables genome wide virtual screening"

Source code for the paper “Deep Contrastive Learning Enables Genome-Wide Virtual Screening”

For ProFSA pretraining, the related code and model weights are inside ProFSA-master.zip.

For the core DrugCLIP model, the related code and model weights are inside Drug-The-Whole-Genome-main.zip.

For GenPack (pocket detection module), the related code and model weights are inside Pocket-Detection-of-DTWG-main.zip.

For wet-lab validation, the reference screening pipeline is inside DrugCLIP_screen_pipeline-main.zip.

Please unzip all the zip files. Each directory contains a README.md file with instructions on how to run the code.