Quantitative metrics for drug-target ligandability.
Drug discovery today
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Vukovic, S., & Huggins, D. (2018). Quantitative metrics for drug-target ligandability.. Drug discovery today, 23 (6), 1258-1266. https://doi.org/10.1016/j.drudis.2018.02.015
Ligandability is a prerequisite for druggability and is a much easier concept to understand, model, and predict because it does not depend on the complex pharmacodynamic and pharmacokinetic mechanisms in the human body. In this work, we consider a metric for quantifying ligandability from experimental data. We discuss ligandability in terms of the balance between effort and reward. The metric is evaluated for a standard set of well-studied drug targets: some traditionally considered to be ligandable and some regarded as difficult. We suggest that this metric should be used to systematically improve computational predictions of ligandability, which can then be applied to novel drug targets in order to predict their tractability.
Ligands, Algorithms, Drug Discovery, Molecular Targeted Therapy
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External DOI: https://doi.org/10.1016/j.drudis.2018.02.015
This record's URL: https://www.repository.cam.ac.uk/handle/1810/275941
Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/
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