Software for optimization of syntheses

Selvita's offer contains consulting and implementation services based on market leading cheminformatics tools. Complex integrated solutions can be introduced to the R&D unit of the customer, that contain chemical database, similarity/diversity search algorithms, physicochemical properties prediction methods, chemical structure editors and barcode integration. Our solutions speed up the information flow in process of new drug research. Molecular Networks is a chemoinformatics company serving the chemical, pharmaceutical and biotechnology industry with innovative scientific software products to improve the quality and productivity of discoveries in chemical, pharmaceutical and biotechnology R&D. The partnership with Molecular Networks allows Selvita for covering the needs of its customers for chemical database systems and solutions for synthesis design and virtual screening of chemical compounds. Commercially Available Compounds database includes about 1 million compounds. The database was designed to aid in cost estimation and rapid search through the suppliers. In case the desired organic compound is not commercially accessible, Sylvia code estimates the synthetic accessibility. The THERESA program (its predecessor was WODCA) is a very convenient tool for retrosynthetic analysis.Generated synthetic paths are reliable because of built-in reaction database (from InfoChem) with literature references. The technology of Molecular Networks fast and efficiently predicts chemical, physical and biological properties of compounds to assess their biological profile at an early stage of the drug discovery and design process. Another very useful tool for organic chemists is Corina generating low-energy 3D conformers (starting from 2D or SD, SMILES, MOL2 input file). Molecular Networks also offers programs for visualization structures and warehousing data. LHASA stands for Logic and Heuristics Applied to Synthetic Analysis. The LHASA project was started almost forty years ago by Nobel prize winner, professor E. J. Corey at Harvard University. The LHASA program is a very powerful tool for retrosynthetic analysis, there are over 2000 reactions implemented in the code (with key information on reaction condition). The software solution allows finding the shortest and the most efficient route for synthesis of majority of organic compounds. Another useful functionality is identification of interfering functional groups and protective group chemistry analysis. LCOLI module (an acronym for "LHASA for Combinatorial Libraries") generates combinatorial compound libraries. The unique feature of LHASA software is a module DEREK ("Deductive Estimation of Risk from Existing Knowledge") for compound safety assessment, identifying potential toxophores in molecules (e.g. prediction of carcinogenicity, mutagenicity, teratogenicity neurotoxicity, skin sensitization). LHASA is well known due to efficient algorithms for long range strategy planning. It helps in finding the most promising route to synthesize the desired compound. Another useful functionality of LHASA is the module dedicated to teaching organic chemistry.