QSAR

Quantitative Structure-Activity Relationship

QSAR study presupposes the determining of quantitative relationships between structure of molecules and their biological activity. 3D QSAR methods describe 3D structure of molecules as explicit. The most modern methods provide the investigations in "receptor-ligand" complex (for example ferment - molecule or DNA - molecule). A quantitative relationship between characteristics of interactions (interaction energies, forces) in the complexes and their biological activity is defining.

The creation of parallel version of 3D QSAR algorithm BiS is started at cluster "SKIF". Also the creation of the combined algorithm including multi-conformational approach (MultiGen) and 3D QSAR algorithm BiS is started at cluster "SKIF". The scalar version of algorithm BiS for Windows 9x/Me/NT/2000/XP platforms is almost ready and it is of a serious interest for scientist in Russia and abroad. Materials on BiS and its applications are presented widely at Russian and International conferences and in press.

The ability to fulfil high-perfomance computations at cluster "SKIF" allows to create the fully functional algorithm taking into account a complete set of conformational search in wide range of energies.

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