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Chapter 7

Predicting Protein-ligand Binding Affinities

Accurate in silico protein–ligand binding affinity prediction can substantially accelerate drug discovery pipelines by prioritizing compounds for experimental testing, a typically lengthy and costly process. Given the success of machine-learning and artificial intelligence approaches in areas such as computer vision and natural language processing in the last few years, there have been significant developments towards their application in structure-based potency prediction. In this chapter we summarize recent progress in this field, and we provide readers with a thorough introduction of the basic aspects to take into account when developing such models.

Publication details

Print publication date
12 Nov 2020
Copyright year
Print ISBN
ePub eISBN

From the book series:
Drug Discovery