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- Title
Probing the chemical-biological relationship space with the Drug Target Explorer.
- Authors
Allaway, Robert J.; La Rosa, Salvatore; Guinney, Justin; Gosline, Sara J. C.
- Abstract
Modern phenotypic high-throughput screens (HTS) present several challenges including identifying the target(s) that mediate the effect seen in the screen, characterizing ‘hits’ with a polypharmacologic target profile, and contextualizing screen data within the large space of drugs and screening models. To address these challenges, we developed the Drug-Target Explorer. This tool allows users to query molecules within a database of experimentally-derived and curated compound-target interactions to identify structurally similar molecules and their targets. It enables network-based visualizations of the compound-target interaction space, and incorporates comparisons to publicly-available in vitro HTS datasets. Furthermore, users can identify molecules using a query target or set of targets. The Drug Target Explorer is a multifunctional platform for exploring chemical space as it relates to biological targets, and may be useful at several steps along the drug development pipeline including target discovery, structure-activity relationship, and lead compound identification studies.
- Subjects
DRUG development; DRUG target; PHARMACOLOGY; MOLECULAR probes; STRUCTURE-activity relationship in pharmacology
- Publication
Journal of Cheminformatics, 2018, Vol 10, Issue 1, p1
- ISSN
1758-2946
- Publication type
Article
- DOI
10.1186/s13321-018-0297-4