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Binding Kinetics in Drug Discovery
Author(s) -
Ferruz Noelia,
De Fabritiis Gianni
Publication year - 2016
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201501018
Subject(s) - drug discovery , kinetics , cheminformatics , receptor–ligand kinetics , drug , chemistry , computational biology , computer science , pharmacology , medicine , computational chemistry , biology , biochemistry , physics , quantum mechanics
Over the last years, researchers have increasingly become interested in measuring and understanding drugs’ binding kinetics, namely the time in which drug and its target associate and dissociate. Historically, drug discovery programs focused on the optimization of target affinity as a proxy of in‐vivo efficacy. However, often the efficacy of a ligand is not appropriately described by the in‐vitro measured drug‐receptor affinity, but rather depends on the lifetime of the in‐vivo drug‐receptor interaction. In this review we review recent works that highlight the importance of binding kinetics, molecular determinants for rational optimization and the recent emergence of computational methods as powerful tools in measuring and understanding binding kinetics.