CAFCW 120 Integrating High-Performance Simulations and Learning toward Improved Cancer Therapy
09 Dec 2019 | Contributor(s): Austin Clyde, Dave Wright, Shantenu Jha
We develop a novel deep learning workflow to effectively combine expensive but accurate molecular dynamics (MD) based BFE calculations with fast machine learning models to predict the affinity of compounds. In this approach, candidates are sampled from a large billion-compound synthetically...