Journal of chemical information and modeling
31063694
A machine learning-based methodology for the prediction of chemical reaction products, along with automated elucidation of mechanistic details via phase space analysis of reactive trajectories, is introduced using low-dimensional heuristic models and...
This study unites six popular machine learning approaches to enhance the prediction of a molecular binding affinity between receptors (large protein molecules) and ligands (small organic molecules). Here we examine a scheme where affinity of ligands ...