Purpose of the development: Designed to solve quantum mechanical and quasi-classical equations that describe physical processes in biological systems at the molecular level based on empirical data using Cluster and Grid systems.

Recommended application field: Drug Discovery and analysis of bioactive substances. Calculations of NMR parameters relaxometry. Calculation using the cluster.

Advantages over analogues: - accurate and fast calculation of physical parameters responsible for the biological activity; - replacement of high-throughput screening by computer simulation; - automation of visual analysis; - characteristics of the calculation to compare the results with experimental modeling (NMR, X-ray analysis).

The development stage readiness: tested in laboratory condition

Description of the development:
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Filtering compounds are candidates for biological activity by the following parameters: - geometric (distance to the specified target atoms, angles, dihedral angles); - "the degree of relatedness" of the ligands with the target; - search for the presence and absence predetermined atomic groups with predetermined geometric characteristics. Calculation of characteristics NMR relaxometry according to molecular dynamics simulation. Optimization of molecular docking using Cluster and Grid systems.

corresponds technical description
Guarantees stable results getting

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Country Ukraine

For additional information turn to:
E-mail: gal@uintei.kiev.ua