The Use of Random Forest to Improve Molecular Docking Tools for Drug Design - Dr. Pedro J. Ballester

Yandex School of Data Analysis Conference Machine Learning: Prospects and Applications Docking is a structure-based computational tool that can be used to predict the strength with which a small ligand molecule binds to a macromolecular target. Such binding affinity prediction is crucial to design molecules that bind more tightly to a target and thus are more likely to provide the most efficacious modulation of its biochemical function. Despite intense research over