Scoring Functions in Docking Experiments

Abstract

Molecular docking is a computational technique used to predict the binding orientation of a molecule while interacting with other molecule and finally quantify the inter-molecular interactions in terms of a binding score or binding affinity. In general, every docking algorithm comprises one or more “scoring function(s)” which is/are responsible for finding a precise binding pose as well as for predicting the binding affinity. In the last two decades, a significant development has been found in the field of scoring functions. In this chapter, the authors will discuss in detail about various types of scoring functions used in the docking experiments. This chapter will get the readers acquainted with different types of scoring functions available, their theoretical background, essential components, desired properties, and the important task performed by the scoring functions. The authors will also discuss the challenges faced by the scoring functions and their recent progress.