Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling.

Sun, 01 Jan 2023 00:00:00 +0100

Filipp Gusev , Evgeny Gutkin , Maria G. Kurnikova , Olexandr Isayev :
Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling. J. Chem. Inf. Model. 63(2): 583-594 (2023)