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Development of new techniques for quantitative structure-activity relationships and molecular design

The main goal of the research was the development of novel approaches for the computer molecular design of compounds with definite properties and the creation of the software to realise such approaches.

The studies resulted in the development of a significant number of novel descriptors taking into account both the topological features of molecules and atomic parameters and those characterising the shape of cyclic molecules on the basis of puckering parameters. For the computation of lipophilicity (logP) (which is one of the most important descriptors in structure-activity relationships studies) the computer programme SANALOGP has been developed which is based on advanced approaches and extended parameterisations. Novel approaches to the construction of structure-property and structure-activity models have been suggested which are based on the direct correlations of structure (represented by connectivity matrix) and the values of properties and biological activities with the use of the specially developed neural network device which was constructed by analogy with biological vision systems. A model software of the neural device was tested on many examples and have shown the descriptive and predictive performance comparable and even overooming the performnaces of using molecular descriptors, such as topological indexes and substructural descriptors.

The general approach to the solution of the inverse problem (then generation of structures for the definite range of molecular descriptors corresponding to the given values of property) for QSAR equations containing various topological and substructural descriptors has been developed. The generators of 2D and 3D structures for the molecular design of structures with pre-defined properties have been used in the studies carried out by the project participants. A number of structure-property and structure-activity models were created for the evaluation of physico-chemical properties of organic compound, their mutagenicity and oncolytic activity. On the basis of the suggested approaches computer programs oriented for IBM PC compatible computers have been developed.

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