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2 000 new building blocks are synthesized monthly. Here is an important update to our MedChem Highlights from October 2020
06 November 2020
Enamine will provide chemical synthesis support for a global nonprofit research initiative OpenPandemics COVID-19, organized by Scripps Research and IBM, and aimed at rapidly identifying efficient new drugs against the coronavirus SARS-CoV-2. Enamine will be synthesizing any promising hits identified by the research team at OpenPandemics COVID-19 via large scale docking experiments.
24 September 2020
Enamine Ltd., a leading chemical research organization and producer of the world’s largest collections of novel building blocks (225,000+) and screening compound libraries (2,740,000+), has joined the Advanced Machine Learning for Innovative Drug Discovery (AIDD) program, funded by the European Union within the framework of the Marie-Skłodowska-Curie Actions (MSCA) with a budget of Euros 3.93 million. The project, coordinated by Helmholtz Zentrum München,Germany, brings together fifteen institutions from eleven countries in addition to the University of British Columbia (Canada) to train sixteen PhD students in close collaboration with associated partners from the USA, Australia, China, Israel and other countries and develop next generation AI and Machine Learning (ML) models and systems for drug discovery.
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17 September 2020
Enamine Ltd., a leading chemical research organization and producer of the world’s largest collections of novel building blocks (225,000+) and screening compound libraries (2,740,000+), today announced the release of the Coronavirus Library. The new screening library capitalizes on Enamine’s decades of chemical R&D, advanced library design expertise, and experience with creating focused antiviral libraries. Enamine is a participant of a global Open Science initiative “COVID Moonshot”, aimed at discovering novel therapeutics against
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Dvl-Axin Inhibitors library
Dvl-Axin interaction is mediated by specific PDZ-domain. Since structural information on this PPI interface is not available, we built a respective homology using the reported amino acid sequence and numerous SBio data on PDZ domains. The resulting model was used to conduct docking of our drug-like collection of small molecules at Enamine (2 725 753 compounds) and prioritize the best ‘hits’ using rigorous internal medchem filters to yield ca. 2 559 final Dvl-biased compounds. A representative example of putative Dvl binder is shown below.
Fig. 1.A representative example of Dvl/PDZ-domain binding ligand from our focused set.