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
Recent News
19 November 2019
Press Releases
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
Press Releases
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
News
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 >>>
β-Catenin/TCF4 Protein-Protein Interaction Inhibitors library
In order to model the interaction interface between β-catenin and Tcf-4 we used reported structural data (ACS Chem. Biol. 2014, 9, 193−201) to identify critical contacts including intriguing protonated pyridine (cation) – π-interaction between docked ligand and Arg474/515 tweezers. Taking into consideration topology of the hydrophobic pocket and H-bond of the aromatic NH2 group with protein’s Lys508 residue we built a respective pharmacophore model (Fig. 1). Docking and scoring of our medchem screening set (ca. 2 633 044 diverse drug-like compounds) yielded a focused selection of ca. 1 771 prioritized small molecules immediately available for screening.
Fig. 1.Binding interface between β-catenin and representative ligand from the focused subset.
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