April 2015 newsletter

ChEMBL leadlike compounds freely searchable on Blaze demo server Three new collections of ChEMBL compounds are now available to search on the Blaze demo server. These collections provide leadlike compounds for drug, agrochemical, flavor and fragrance discovery that are suitable for the evaluation of Blaze in these areas. The collections are open to all registered…

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ChEMBL leadlike compounds freely searchable on Blaze demo server

The Blaze virtual screening demo server has proved popular since its launch last year, however, we wanted to extend the range of compounds that are available for users to search. We have now achieved this through the introduction of three new collections of ChEMBL compounds. These collections provide leadlike compounds for drug, agrochemical, flavor and…

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Rapid and simple Blaze database population and searching using KNIME and Forge

Abstract Blaze1 is Cresset’s ligand-based virtual screening platform. It uses the shape and electrostatic character of known ligands to rapidly search large chemical collections for molecules with similar properties. In this case study, a Blaze database of approximately 200,000 compounds from ChEMBL2 was prepared in a seamless manner using a KNIME3 workflow and standard Blaze…

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Scaffold hopping into new DPP-IV protease inhibitors

Abstract Cresset’s powerful scaffold hopping and fragment replacement software can be used to mimic an existing ‘active’ molecule’s electrostatic patterns to quickly, and efficiently, generate new molecular designs. The outcome, based on 3D molecular electrostatic similarity, is more biologically relevant than that from other similarity metrics. Here, we show how Spark can be used to…

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Cresset announces scientific programs for User Group Meetings

Cambridge, UK – April 21st 2015 – Cresset, innovative provider of computational chemistry software and services, is pleased to announce their North American and European User Group Meetings, both taking place in June 2015. The North American scientific program features presentations from: Cresset, including a sneak peek at the new science to be included in…

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