| UCI ChemDB Featured Sections | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChemicalSearch: Find Chemicals by Various Criteria | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Find a chemical by basic criteria like molecular weight and predicted logP, or by the more abstract notion of structural similarity. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Virtual Chemical Space: Retro-Synthesis and Combinatorial Library Design | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Interactively deconstruct target compounds into component precursors and reconstruct similar building-blocks into combinatorial libraries representing the "virtual chemical space" near the target compound. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Reaction Explorer: Synthesis Explorer and Mechanism Explorer | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Interactive system for learning and practicing reactions, syntheses and mechanisms in organic chemistry, with advanced support for the automatic generation of random problems, curved-arrow mechanism diagrams, and inquiry-based learning. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Datasets: For Machine Learning and Searching Experiments | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Various available chemical datasets annotated with interesting properties to train and test machine-learning prediction and searching methods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Supplements: Articles and Support Material | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Online articles relating to the system with supplementary data and figures referenced in them. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Admin | Contacts For commercial license, please contact igb-license@ics.uci.edu |
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| Information & Announcements | |
| ChemDB Update Publication | |
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Updates to the ChemDB search tools, including full-text search
and virtual chemical space, are described in an article
published in Bioinformatics.
Please cite this article
if you use any data or tools from the system.
Many recent articles on related subjects are available under the Articles & Presentations section. |
| Toolkits |
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COSMOS Predicts 3D Structure from SMILES |
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ML Based Mechanistic Reaction Predictor Predicts Mechanistic Reactions Using Machine Learning |
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Smi2Depict Generates 2D Images from SMILES |
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Babel Molecule File Format Converter |
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MolInfo Calculate / Predict Molecular Properties |
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Reaction Processor Product Library Generation |
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Pattern Match Counter Counts Functional Groups (sub-structures) |
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Pattern Count Screen Screens Molecules by Functional Group Count |
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MSFragment Fragments Molecules for Mass Spec Analysis |
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Mass2Structure Searches ChemDB by Monoisotopic Mass and Substructure Filtering |
| Acknowledgements & Toolkits | |
| NoEl: No Electron Left Behind | |
| Virtual Chemical Space and Reaction Explorer applications are built upon reaction prediction expert system technology that leaves "no electron left behind." | |
| OpenEye Scientific Software | |
Provider of software tools and components, including OEChem, Ogham, Zap and Filter.
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| JME Editor (Peter Ertl, Novartis) | |
Molecule editing Java Applet to enable query input sketching.
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| ChemAxon | |
Molecular visualization applets
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| Chemical Vendors | |
| All of the vendors who have supplied their chemical information catalogs that comprise the core data beneath ChemDB. The source information table includes a complete listing. | |