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New targeted connection libraries

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Присоединился: 7 месяцев назад

New targeted libraries of compounds for creating innovative drugs against COVID-19 are available to researchers in Russia
Libraries of novel compounds for high throughput screening are a powerful tool for drug development. The design of such substances embodies high-tech solutions from the field of medicinal chemistry, computer modeling, fine organic synthesis and other disciplines. Modern technologies significantly enrich libraries with new active compounds, ensuring the originality and patentability of the found active chemotypes.

Research Institute "ChemRar" is one of the leaders in the design and synthesis of libraries for the search for new drugs based on small molecules. Given the relevance of the search for effective drugs for the therapy of COVID-19, the company's specialists have developed special libraries of low molecular weight compounds focused on biotargets of coronaviruses for subsequent biological screening. The synthesized compounds are available for delivery to Russian research centers and laboratories engaged in the creation of anti-coronavirus drugs.
The design of the libraries is based on modern computer algorithms for molecular modeling, taking into account data on known active substances, new chemical spaces and data on biological targets. Specialized chemoinformatic algorithms provide a high structural diversity of compounds in libraries, which increases the chances of identifying active structures, as well as revealing subtle structure-activity correlations based on biological screening results.

Libraries focused on SARS-CoV-2 targets are available for screening. We offer the following products from the line:

1) SARS-CoV-2 focal library (21.1 thousand compounds), contains compounds that potentially prevent the binding of coronavirus to receptors on the host cell surface and its further replication

2) ACE2-focused library (3.12 thousand compounds), contains potential angiotensin-converting enzyme inhibitors. Due to the inhibition of ACE, the binding of the coronavirus to the receptor is disrupted and further penetration into the host cell occurs.

3) 3CLpro-focused library (4.87 thousand connections), contains potential inhibitors of the main protease COVID-19 - 3CLpro. Inhibition contributes to the suppression of the replication of the coronavirus in the infected cell.

4) PLpro-focused library (6.44 thousand compounds), contains potential inhibitors of papain-like protease. Compounds with such structures are capable of blocking coronavirus replication and disrupting the regulation of the virus life cycle in infected cells.

Found active hits from these libraries can be immediately supplemented with their counterparts from the collection of 1.6 million low-molecular compounds, and compounds with a new design that improve their properties, which will allow fast and effective optimization of hits to leading compounds. It is possible to search for connections by structure / text / import a file in different formats: ID, СAS, MFCD, SMILE.

You can select connections and find out the terms of delivery in the Russian Federation on the page: https://chemrar.ru/biblioteki-soedinenij-dlya-hts/