Head: Nikolay S. Zefirov, Prof., Full Member of RAS (e-mail: smolenskioc.ac.ru, tel. +7(499)135-9089)
The laboratory was founded in 1987 by its current leader.
Search for new approaches to solving the "structure-property" problem.
Evolvement of a basically new trend in quantum chemistry based on the study of topological and geometrical structure of nodular varieties of wave functions.
Software was developed to assist chemical design, particularly hierarchic planning of key steps in multi-step syntheses, investigation of carbocationic rearrangements and classification, enumeration and prediction of new ring transformations in heterocycles.
Algorithms for a computer-aided search of organic reactions were implemented and used as a basis for the prediction of novel reactions.
An efficient generator of chemical structures was developed.
Software was designed for identifying previously unknown quantitative structure-activity relationships and for predicting molecules compounds with pregiven activity/property values on the basis of various structural descriptors.