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Prediction of Biological Activity


Creation of a Computer System for the Prediction of Biological Activity of Chemical Compounds on the Basis of Molecular Recognition Modeling

Tech Area / Field

  • CHE-ANL/Analytical Chemistry/Chemistry

3 Approved without Funding

Registration date

Leading Institute
State Institute of Technology of Organic Synthesis (GITOS), Russia, Saratov reg., Shikhany


  • Liverpool John Moores University, UK, Liverpool\nBIOSAR Research Project, USA, CA, Vallejo

Project summary

The objective of the Project is the creation of the computer systems for prediction of a physiological activity of chemical compounds. Such systems are used in those branches of a science and industry, where experimental works on creation and biological test of new substances with required properties take place. Application of computer systems, capable to predict physiological activity, permits to execute unexperimental screening of chemical compounds. It enables to reject some unperspective compounds before their synthesis.

The essential difference of the proposing system from many existing is a possibility of detection or prediction of compound of other class and greater activity, than those, on which the parameterization was carried out. It is reached by using a principle of modeling of biochemical process of molecular recognition. Attribution of chemical compound to that or another kind of activity with valuation of magnitude of this activity will be realize by quantitative comparison of electrostatic "portraits" of tested compound and compound, taken as the standard - the most active of known or natural biopartncr. As an electrostatic "portrait" it is supposed to use the original physico-chemical characteristic - radial distribution function of electronic density, which is determined by structure of molecule and net atomic charges. Moreover on each considered kind of activity empirical dependence, presented in analytical kind, which connects parameter of comparison of specified functions to a measure of physiological activity for a number characteristically of substances with known activity will be required. The given dependencies should serve the settlement tests as for classification of chemical compounds, as for quantitative of value of activity.

Within of the project it is provided the development of the methodology, algorithms, creation the software of the computer system and creation the database, containing the set of calculation tests, oriented to the search of medicinal preparations.

Anticipated results

It is expected, that as a result of work a program product - computer system for forecasting of biological activity of chemical compounds will be received. The given system should include a program maintenance, connecting in uniform complex a graphic editor of molecular structures, methods of theoretical confonnational analysis and quantum chemistry, an account of radial distribution functions of electronic density and criterion of comparison of electrostatic "portraits", a program of testing of molecules and database, containing calculation tests. The user of a system should have a opportunity to receive quantitative valuation biological activity of interesting chemical compound on contained in a database to the settlement tests and, thus, to execute its classification by kinds of activity.

The result of work above the project will have as scientific - research of one of aspects of a mechanism of interaction between xenobyotics and bioacceptors, as commercial significance - the developed computer system (at appropriate orientation of the calculation tests) may be passed on the commercial basis to any interested persons, connected with search of new medicinal and zooveterinary preparations, chemical remedies of plant protection, ingredients of perfumery and cosmetic products.

Potential role of foreign collaborators

The potential role of foreign collaborators may consist in scientific cooperation, discussion of results, and their representation and also in the help on orientation of the calculation tests of a database of the computer system to concrete objects. The participants of the project invite to cooperation scientific establishments, industrial and commercial companies, as well as inpidual experts from USA, Europe, Japan and Southern Korea, interested in search researches.


The International Science and Technology Center (ISTC) is an intergovernmental organization connecting scientists from Kazakhstan, Armenia, Tajikistan, Kyrgyzstan, and Georgia with their peers and research organizations in the EU, Japan, Republic of Korea, Norway and the United States.


ISTC facilitates international science projects and assists the global scientific and business community to source and engage with CIS and Georgian institutes that develop or possess an excellence of scientific know-how.

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