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Chembench : A Cheminformatics Workbench

Chembench : A Cheminformatics Workbench. Authors: Walker , T. - Grulke , C. M. - Pozefsky , D. - Tropsha , A . Presented by: Mike DeSalvio. Overview. A cheminformatics tool with archived structures Offers data visualization Embeds rigorous workflow Validating/ creating QSAR models

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Chembench : A Cheminformatics Workbench

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  1. Chembench:A Cheminformatics Workbench Authors: Walker, T. - Grulke, C. M. - Pozefsky, D. - Tropsha, A. Presented by: Mike DeSalvio

  2. Overview • A cheminformatics tool with archived structures • Offers data visualization • Embeds rigorous workflow • Validating/ creating QSAR models • Virtually screen chemical libraries • Prioritize compounds • Safety assessments

  3. Benefits • FREE! • Publically available • References many libraries • Graphically based • User friendly • Ideal for drug discovery (small molecules)

  4. Demo • http://chembench.mml.unc.edu • Lets do a search on small molecules able to cross the blood-brain-barrier • Access modeling portal • Select dataset • Run Query • 159 compounds fit this description

  5. Other Important Features • Datasets • Modeling • Molecule Prediction • Job Query • http://Chembench.mml.unc.edu/jobs

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