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UCI Chemical Data Bank

The UCI Chemical Data Bank Demonstration offers a consolidated database of commercially available chemicals enhanced with valuable information. It integrates intelligent toolkits for drug discovery and wide chemical space exploration. Features include chemical search, SMILES input, structure visualization, annotations, links to related systems, and more. Users can access tools for biochemical assays, similarity search, combinatorial reactions, virtual docking, toxicity prediction, and bioavailability assessment. The platform allows for searching, filtering, and annotation capabilities, aiding in various chemical endeavors.

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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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