TacoGFN: Target-conditioned GFlowNet for Structure-based Drug Design

2 code implementations • 5 Oct 2023 • Tony Shen, Seonghwan Seo, Grayson Lee, Mohit Pandey, Jason R Smith, Artem Cherkasov, Woo Youn Kim, Martin Ester

Searching the vast chemical space for drug-like and synthesizable molecules with high binding affinity to a protein pocket is a challenging task in drug discovery.

Active Learning Drug Discovery