2018 AACR Drug Target Explorer

Abstract

In the modern drug discovery process, high-throughput screens of drugs are a common and important step in the identification of novel treatments. Frequently, these screens are phenotypic; i.e. they test compounds with known or unknown mechanisms of action in a biological model and evaluate a phenotype. While these types of screens facilitate the identification of active molecules, they also present challenges, including: (1) Identifying the mechanism(s) of action of a compound(2) literature frequently disagrees on drug targets(3) Identifying common targets within screen hits(4) Interpretation of polypharmacologic compounds(5) Identifying structurally/functionally related molecules Multiple tools and databases exist that address these challenges. The majority of these tools allow users to explore drug-target relationships. However, none of the tools fulfill all of the criteria listed in Table 1 of the poster. To address this, we developed the Drug-Target Explorer. This tool enables the user to: (1) look up targets for molecules,(2) explore networks of targets and drugs,(3) perform gene list enrichment of targets(4) compare query molecules to cancer screening datasets(5) discover bioactive molecules using a query target We anticipate that the users will include biologists and chemists involved in drug discovery who are interested in performing hypothesis generation of human targets for novel molecules, identifying off-targets for bioactive small molecules of interest, and exploring of the polypharmacologic nature of small molecules.