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Computer Design of New Drugs


Feasibility Study of Technology for Computer-Aided Design of New Drugs

Tech Area / Field

  • MED-DRG/Drug Discovery/Medicine

8 Project completed

Registration date

Completion date

Senior Project Manager
Tocheny L V

Leading Institute
VNIITF, Russia, Chelyabinsk reg., Snezhinsk

Supporting institutes

  • State Research Institute of Organic Chemistry and Technology, Russia, Moscow\nInstitute of Organic Synthesis, Russia, Sverdlovsk reg., Ekaterinburg


  • German Cancer Research Center, Germany, Heidelberg\nLos-Alamos National Laboratory, USA, NM, Los-Alamos

Project summary

The rapid progress of supercomputers makes it possible to calculate structure of biopolymers that, in the long term, can result in deeper understanding the action mechanism of medicinal substances, speeding up their development, creating new classes of drugs.

The purpose of the project is to engage in the biomolecular simulation activities the experts from the Russian defense institutions who become available when reducing development of weapons and converting military industrial complex on peaceful fields.

The experts from 3 institutes will carry out the main work on the project, the responsibility being distributed between them as follows:

RFNC-VNIITF (Chelyabinsk-70) - physic-mathematical direction (development of physical models, development of the software, realization of the wide-scale biomolecular calculations);

SSC-GOSNIIOHT - biomedical and biochemical direction (strategy options for search of prospective drugs, development of criteria for their estimation on results of calculations, planning experiments on animals).

Institute of Organic Synthesis - chemical direction (theory of structure of organic compounds in solutions, synthesis and analysis of prospective substances).

At a final stage of the project, when the main attention will be given to improvement of technology and study of its potential practical applications, the advisers from medical and biological institutes are intended to be widely engaged.

The project activities will result in the advanced version of a program complex for biomolecular calculations, development of technology for wide-scale calculations of the molecular structures in solutions, design of appropriate database and its filling. A sequence of researches will be carried out on potential design of three new drugs: anti-cancer antibiotic of selective action, non-narcotic analgesic and effective antitubercle medicine.

The database on structure of molecular compounds in solutions to be created will be connected to the INTERNET network and accessible to the remote users. After finishing the project the activities on this direction can become commercial, molecular structures being calculated by the orders of the biomedical industry facilities.

Potential Role of Foreign Collaborators

All project activities are proposed to be done in close collaboration with Los-Alamos National Laboratory, which will be the foreign collaborators on the project.

Recently we see the increasing interest towards molecular drus design. Therefore, this project may be of interest for representatives of European Community and Japan also.


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