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- W2476172482 abstract "This chapter focuses on the concepts underlying the notion of target druggability or tractability. It examines the concept of ligandability and survey practical approaches, both experiment- and in silico-based, to arrive at an actionable assessment of ligandability. The aim of such assessments is to facilitate judgments of whether, how, and to what degree to invest further resources into prosecuting a lead generation campaign against a potential biological target. The majority of in silico methods rely on cavity detection algorithms to identify pockets and to extract surface descriptors that used to predict the level of ligandability. The chapter presents different empirical ligandability methods such as pocket-finding algorithms and simulation-based methods, together with a description of the training sets used. It provides the AstraZeneca guidebook to chemical ligandability assessment which aims at mirroring the multifaceted nature of drug discovery." @default.
- W2476172482 created "2016-08-23" @default.
- W2476172482 creator A5047608401 @default.
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- W2476172482 date "2016-03-04" @default.
- W2476172482 modified "2023-09-24" @default.
- W2476172482 title "“Ligandability” of Drug Targets: Assessment of Chemical Tractability via Experimental and <i>In Silico</i> Approaches" @default.
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- W2476172482 doi "https://doi.org/10.1002/9783527677047.ch03" @default.
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