Docking and Ligand Binding Affinity: Uses and Pitfalls
María J. R. Yunta · American Journal of Modeling and Optimization · 2016
In this review article, we will explore the foundations of different classes of docking and scoring functions, their possible limitations, and their suitable application domains. We also provide assessments of several scoring functions on weakly-interacting protein-ligand complexes, which will be useful information in computational fragment-based drug design or virtual screening.