Artificial Intelligence in Drug Discovery
Chapter 7: Predicting Protein-ligand Binding Affinities
Published:04 Nov 2020
Special Collection: 2020 ebook collectionSeries: Drug Discovery
José Jiménez-Luna, Gianni De Fabritiis, 2020. "Predicting Protein-ligand Binding Affinities", Artificial Intelligence in Drug Discovery, Nathan Brown
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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.