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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
2021
Print ISBN
978-1-78801-547-9
PDF eISBN
978-1-78801-684-1
ePub eISBN
978-1-83916-054-7

From the book series:
Drug Discovery