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.
no code implementations • 20 Oct 2022 • Mohit Pandey, Tristan Zaborniak, Hans Melo, Alexey Galda, Vikram K. Mulligan
We show that we are able to minimize the time needed to find diverse low-energy docked configurations by tuning the strength of the penalty used to enforce the one-hot encoding, demonstrating a 3-4 fold improvement in solution quality and diversity over performance achieved with conventional penalty strengths.