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Polypharmacological Drug−target Inference for Chemogenomics
Author(s) -
Schneider Petra,
Schneider Gisbert
Publication year - 2018
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.201800050
Subject(s) - drug repositioning , drug , drug target , cheminformatics , repurposing , computer science , drug discovery , inference , computational biology , drug drug interaction , artificial intelligence , pharmacology , bioinformatics , medicine , biology , ecology
Pharmacological drug actions are often caused by multi‐target effects. While most of the currently approved synthetic drugs were designed to interact with a single ‘on‐target’, these chemical agents often interact with additional ‘off‐targets’. Understanding and rationalizing these multiple interactions will be indispensable for the design of future precision medicines. We employed computational predictions of drug‐target interactions to analyze functional drug‐drug relationships. 900 approved drugs were represented in terms of their predicted activity fingerprints, considering 1158 potential target activities. A drug relationship network was constructed based on fingerprint similarity. The resulting network graph highlights clusters of compounds sharing similar predicted on‐ and off‐targets, and allows to identify mutual targets of drugs that were originally developed for different therapeutic indications. Such an analysis offers straightforward access to spotting potential off‐target liabilities and drug‐drug interactions, as well as drug repurposing opportunities.