1 code implementation • 4 Nov 2022 • Divya Nori, Connor W. Coley, Rocío Mercado
After fine-tuning, predicted activity against a challenging POI increases from 50% to >80% with near-perfect chemical validity for sampled compounds, suggesting this is a promising approach for the optimization of large, PROTAC-like molecules for targeted protein degradation.
1 code implementation • ICLR 2022 • Wenhao Gao, Rocío Mercado, Connor W. Coley
Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation.