Rational drug design and development
This programme of the ICS Pure and Applied Chemistry Area started in 1997 as Combinatorial Chemistry and Molecular Design. Later it focused on two major fields of applications namely: rational design and discovery of drugs and computer design of new molecules and molecular processes (eg. biofuel production).
A clear trend in pharma industry shows that drug discovery processes have evolved from the traditional ways to the rational design of effective drugs, based on the detailed knowledge of the chemical and three-dimensional structures of critical target molecules of the human organism or of pathogenic micro-organisms. Three typical cases of this successful approach have been the effective drugs against influenza, AIDS and certain forms of leukemia.
Molecular modelling represents one of the most important tools of R&D capabilities in the pharmaceutical and chemical industries: it accelerates the development of new molecules of potential industrial interest and allows the optimization of molecular structures by creating rationally designed compounds with the desired properties.
There are millions of people, especially in developing countries, suffering from endemic diseases among others malaria, tuberculosis, dengue fever, etc. Therefore research and discovery of new drugs, especially for the treatment of the so called orphan diseases, is an urgent need worldwide, but it has particular importance for developing countries.
At the same time, it has become widely accepted that both molecular modelling and combinatorial chemistry/technology are unanimously considered as one of the key instruments of R&D in the pharmaceutical and chemical industries. These approaches accelerate the development of new molecules of potential industrial interest, optimize molecular structures either by creating molecular populations or rationally designed compounds with the desired properties, and search new molecular drug targets.
Contacts:
Stanislav Miertus, Area Chief
Sergey Zinoviev, Associate Scientific Officer
Susanna Prata, Secretary
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