Quantitative metrics for drug-target ligandability.

TitleQuantitative metrics for drug-target ligandability.
Publication TypeJournal Article
Year of Publication2018
AuthorsVukovic S, Huggins DJ
JournalDrug Discov Today
Volume23
Issue6
Pagination1258-1266
Date Published2018 06
ISSN1878-5832
KeywordsAlgorithms, Drug Discovery, Ligands, Molecular Targeted Therapy
Abstract

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 review, 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 to predict their tractability.

DOI10.1016/j.drudis.2018.02.015
Alternate JournalDrug Discov Today
PubMed ID29522887
Grant ListMR/L007266/1 / / Medical Research Council / United Kingdom
ML/L007266/1 / / Medical Research Council / United Kingdom