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2 000 new building blocks are synthesized monthly. Here is an important update to our MedChem Highlights from July 2020
15 April 2020
Today Enamine, a leading provider of small molecules and drug discovery services, Chemspace, an online catalog with the largest offer of small molecules to search and buy, and Blue Dolphin Lead Discovery, a research organization focused on a fee-for-service virtual screening, announced the launch of the collaboration to support drug discovery projects.
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30 March 2020
An international group of scientists from academia and industry, including Enamine, is trying to help combat COVID-19. This effort began when Chinese scientists worked rapidly to determine the structure of the novel SARS‑CoV‑2 main protease (Mpro), which triggered a massive crystal-based fragment screen at the XChem facility at UK’s Diamond Light Source. For more details, please visit https://www.diamond.ac.uk/covid-19. With the same urgency, the scientists are now trying to progress these data towards what is desperately needed: effective, easy-to-make anti-COVID drugs https://covid.postera.ai/covid.
11 March 2020
Enamine Ltd. and Astex Pharmaceuticals (UK) have cooperated to provide wide access to Astex’ MiniFrag library, an efficient Fragment-based Drug Discovery tool for identification of hot and warm spots of protein targets. The Library is readily available from Enamine in any suitable format, including dry samples or assay-ready high concentration (1M, 100mM) aqueous soaks in containers of preferred type. The detected MiniFrag hits can be followed-up with a wide range of stock available and synthetically feasible derivatives as well as with building blocks for introduction of the relevant structural features for lead optimization.
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Fragments with confirmed aqueous solubility
Ultimate tool for fragment screening
7 500 compounds
Solubility is critically important for fragment-based screening; assured solubility of fragments at high concentrations can prevent a number of issues during the screening procedure. We have confirmed experimentally aqueous solubility for 7 500 fragments in standard phosphate buffer at 1 mM; measurements were performed using nephelometry-based method. Representative subset of 3 000 compounds was designed using multi-vectoral diversity selection.
- High structural diversity was achieved via two approaches: diversity selection using fingerprint-based Tanimoto distance and molecular framework frequency analysis. Compounds bearing trivial and abundant chemotypes were removed to enhance novelty of the set.
Guaranteed aqueous solubility at 1 mM in PBS buffer and at 200 mM in DMSO
- Soluble Fragment Diversity Set can be readily followed with analogues either from stock or from validated syntheses. All required building blocks are available from Enamine stock.
Examples of the molecules in the library