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New Spark eMolecules Reagent Databases Enable Researchers to Tie Bioisosteric Replacement Ideas to Reagent Availability

publication date: Jul 21, 2016
author/source: Cresset BioMolecular Discovery Ltd

New Spark eMolecules reagent databases enable researchers to tie bioisosteric replacement ideas to reagent availability

New Spark eMolecules reagent databasesSynergy between technologies speeds up drug optimization cycle

Cresset, innovative provider of software and contract research services for small molecule discovery and design, is pleased to announce the release of the new Spark reagent databases based on available compounds from eMolecules. This will enable researchers to use Spark to find the best R-groups for their projects, whilst also enabling a close link between Spark’s suggestions and the chemistry they want to use, based on reagents they can easily procure.

“Spark is a leading bioisostere replacement tool,” explains Dr Robert Scoffin, CEO of Cresset. “It uses the electrostatic and steric properties of molecules to suggest the best replacements to help you to explore R-groups, hop scaffolds and grow and link fragments. We already have a diverse range of practical fragment and reagent databases, plus the possibility to create your own from in-house compound libraries. The addition of the Spark eMolecules reagent databases will provide Spark users with over 500,000 reagents that are easy to order with known availability. This represents an exciting and powerful new way of generating novel, diverse structures for their projects, linking bioisosteric replacement ideas to chemical feasibility.”

“eMolecules catalogues over 6 million unique chemical structures from vendors worldwide, translating into 1.5 million building blocks,” explains Niko Gubernator, CEO at eMolecules. “Spark from Cresset offers market leading bioisosteric replacement capability and we are delighted that Spark users are now able to use eMolecules to link their results to commercially available compounds. This innovation will speed up the drug optimization cycle, empowering chemists to make the best synthetic choices for their project.”

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