Russian Chemical Bulletin

, Volume 66, Issue 10, pp 1832–1841 | Cite as

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

  • D. S. Druzhilovskiy
  • A. V. Rudik
  • D. A. Filimonov
  • T. A. Gloriozova
  • A. A. Lagunin
  • A. V. Dmitriev
  • P. V. Pogodin
  • V. I. Dubovskaya
  • S. M. Ivanov
  • O. A. Tarasova
  • V. M. Bezhentsev
  • K. A. Murtazalieva
  • M. I. Semin
  • I. S. Maiorov
  • A. S. Gaur
  • G. N. Sastry
  • V. V. Poroikov
Reviews
  • 10 Downloads

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.

Keywords

informational-computational platform Way2Drug analysis of structure—property relationships prediction of biological activity profiles drug repurposing 

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2017

Authors and Affiliations

  • D. S. Druzhilovskiy
    • 1
  • A. V. Rudik
    • 1
  • D. A. Filimonov
    • 1
  • T. A. Gloriozova
    • 1
  • A. A. Lagunin
    • 1
    • 2
  • A. V. Dmitriev
    • 1
  • P. V. Pogodin
    • 1
  • V. I. Dubovskaya
    • 1
  • S. M. Ivanov
    • 1
    • 2
  • O. A. Tarasova
    • 1
  • V. M. Bezhentsev
    • 1
  • K. A. Murtazalieva
    • 1
    • 2
  • M. I. Semin
    • 1
    • 2
  • I. S. Maiorov
    • 1
    • 2
  • A. S. Gaur
    • 3
  • G. N. Sastry
    • 3
  • V. V. Poroikov
    • 1
  1. 1.Institute of Biomedical ChemistryMoscowRussian Federation
  2. 2.N. I. Pirogov Russian National Research Medical UniversityMoscowRussian Federation
  3. 3.CSIR-Indian Institute of Chemical TechnologyHyderabadIndia

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