Development of innovative software platform for automated molecular modelling of crystallographic data of proteins in complex with small molecules.

The project includes development of platform for automatic molecular modeling of co-crystallographic data of proteins in complex with small molecules. This is triggered by the need for highly specific and selective chemical molecular probes for investigating the biological function of the protein-kinase enzymes. The latter perform essential cell functions, related with cell signaling, regulation of cellular processes and molecular interactions and are one of the main classes of enzymes that are pharmacological targets of drugs for the treatment of various types of cancer. Finding the specific molecular probes for a certain kinase is difficult, and a large number of the now available low-molecular ligands are bound to conserved parts of the proteins and have low specificity. The created portfolio of innovative molecular models of protein kinases will be used for identification of novel, specific chemical probes with high affinity. The innovation will lead to construction of a new, unique classification of protein kinases, based the specific presentation of energy fields and their strictly defined mathematical characteristics, allowing systematic processing. The Identified new probes will be offered to biotech companies, specialized in the production of molecular probes. They have various applications, such as labeling of cellular components, cell sorting, the development of enzyme analyses. Expected results: creating software for processing the input crystallographic data and converting them into a format, suitable for computational modeling; building a platform for discovering new chemical probes for protein kinases through innovative molecular modeling; creating new classification systems for kinases with available co-crystallographic information. Project activities: performing research, examination, measuring, needed for development of the innovation; acquiring of fixed tangible assets (hardware) and fixed intangible assets (specialized software), visualization.

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