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UCI Chemical Data Bank

UCI Chemical Data Bank. Demonstration. Background. Consolidation of commercially available chemicals and other open databases Further annotated with useful information

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UCI Chemical Data Bank

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  1. UCI Chemical Data Bank Demonstration

  2. Background • Consolidation of commercially available chemicals and other open databases • Further annotated with useful information • Integrated with additional intelligent toolkits to enable endeavors from drug discovery to broad explorations of chemical space

  3. Demonstration • Chemical Search • Contrived Example • SMILES input with sketcher

  4. Demonstration • Chemical Detail • Structure Download and Visualization • Primary Annotations • Vendor Supplied Annotations • Links to Related Systems

  5. Biochemical Assays Similarity Search Combinatorial Reactions Virtual Docking Heuristic Rules Functional Groups Toxicity, Bioavailability Predictors Example Work Flow Known Ligands Receptor / Target Potential Ligands Screened Chemicals

  6. Demonstration • Chemical Search • Standard Similarity vs. Substructure (Functional Group) Search • Results Download • Search by Name • Search by SMILES

  7. Demonstration • Reaction Processor • Combinatorial Library Expansion • Available Reactants • Reaction Specifications • Predicted Products, indirectly available • Synthesis Strategy

  8. Comparison with Existing Systems • Commercial • CAS (>$20,000 + $2-$100 per search) • MDL (>$35,000) • Public • NCBI PubChem • Harvard ChemBank • UCSF ZINC • Open source development • Intelligent Tools • Reactions • Similarity Measures • Property Prediction • Virtual Docking

  9. Summary • Database of available chemicals • Searching and filtering capabilities • Useful annotations • Powerful toolkits • Open technology, users and developers • Future: DB Expansion, more filters, similarity metrics, integrated literature, and more…

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