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

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

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 realiz...

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Bibliographic Details
Published in:Russian chemical bulletin Vol. 66; no. 10; pp. 1832 - 1841
Main Authors: Druzhilovskiy, D. S., Rudik, A. V., Filimonov, D. A., Gloriozova, T. A., Lagunin, A. A., Dmitriev, A. V., Pogodin, P. V., Dubovskaya, V. I., Ivanov, S. M., Tarasova, O. A., Bezhentsev, V. M., Murtazalieva, K. A., Semin, M. I., Maiorov, I. S., Gaur, A. S., Sastry, G. N., Poroikov, V. V.
Format: Journal Article
Language:English
Published: New York Springer US 01-10-2017
Springer Nature B.V
Subjects:
Biological activity
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Computation
Computer programs
Gene expression
Inorganic Chemistry
Metabolism
Organic Chemistry
Organic compounds
Pharmacology
Rats
Reviews
Side effects
Toxicity
informational-computational platform Way2Drug
prediction of biological activity profiles
drug repurposing
analysis of structure—property relationships
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Summary: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.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-017-1954-x