Introduction
Predicting the binding affinity between a target and a
ligand forming a non-covalent complex is a very
challenging task that has been pursued for decades.
Computer-aided structure-based methods are aimed at predicting the binding
mode of a ligand in the binding site of a protein or any
molecular target and at obtaining an estimate of the
binding affinity.
These methods involve
two computational steps: docking and scoring.
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