Fragments of high MedChem tractability
The largest enumerated database of synthetically feasible molecules
Impurity Reference Standards
Diverse covalent warheads with balanced reactivity
2 000 new building blocks are synthesized monthly. Here is an important update to our MedChem Highlights from December 2019
19 November 2019
Optibrium™, BioSolveIT™ and Enamine™ today announce a three-way collaboration enabling efficient search of Enamine’s REAL Space directly from within Optibrium’s StarDrop™ software. This extension to StarDrop is powered by BioSolveIT’s proprietary Feature Trees (FTrees) technology, to search a gigantic chemical space of over 11 billion readily accessible compounds and identify novel compounds that are similar to a query structure of interest. The resulting chemical structures and data are pre-formatted and ready to evaluate using StarDrop’s comprehensive suite of integrated software for small molecule design, optimisation and data analysis.
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05 November 2019
Cyclica, Inc. announced a collaboration with Enamine Ltd. to explore its huge readily accessible chemical space using Cyclica’s state-of-the-art AI-driven Ligand Design™ platform. The companies aim to empower Cyclica’s patented, evolutionary algorithm with new design options based on the 73,000 Enamine’s in-stock building blocks and 171 thoroughly validated synthesis procedures. The joint effort is expected to enable Cyclica’s Ligand Design™ to identify novel molecules with desired polypharmacological properties out of over 11 billion REAL™ (readily accessible) compounds. At least 80% of these compounds will be synthesized by Enamine within only 3-4 weeks.
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05 September 2019
Meet our delegates at International Symposium on DEL in Zurich to learn on our approaches in selecting DEL-compatible building blocks and on our advances in intriguing designs of novel chemotypes >>>
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