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Computational platform Way2Drug: from the prediction of biological activity to drug repurposing

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Abstract

The Way2Drug informational-computational platform (www.way2drug.com/dr) provides access to the data on drugs approved for medicinal use in the USA and Russian Federation, as well as computational possibilities for the prediction of biological activity of drug-like organic compounds. Currently realized computational tools of the platform, which allow one to predict several thousands of biological activity types, including the interaction with molecular targets, pharmacotherapeutic and side effects, metabolism, acute toxicity for rats, cytotoxicity, influence on gene expression, and other properties characterizing the evaluation how promising are particular drug-like compounds as potential pharmaceuticals, are reviewed. Using the Way2Drug platform, one can not only select the most promising "hits" for the synthesis and testing of biological activity but also reveal new indications for the launched drugs.

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Correspondence to D. S. Druzhilovskiy.

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Based on the Materials of the XX Mendeleev Congress on General and Applied Chemistry (September 26—30, 2016, Ekaterinburg).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1832—1841, October, 2017.

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Druzhilovskiy, D.S., Rudik, A.V., Filimonov, D.A. et al. Computational platform Way2Drug: from the prediction of biological activity to drug repurposing. Russ Chem Bull 66, 1832–1841 (2017). https://doi.org/10.1007/s11172-017-1954-x

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