ChemDB: The UC Irvine ChemDB

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.   Synthesis Explorer: Organic Chemistry Reaction Tutorials Integrated system that generates example organic chemistry reaction problems including product prediction and retrosynthesis / synthesis design.   Learning Datasets: For Machine-Learning and Testing Various available chemical datasets annotated with interesting properties to train and test machine-learning prediction methods.   Supplements: Articles and Support Material Online articles relating to the system with supplementary data and figures referenced in them. Admin | Contacts

Information & Announcements ACS National Meeting Apr 6-10, 2008 Our research group is presenting several talks at the upcoming ACS National Meeting with the latest updates on ChemDB and more chemical informatics research. CINF 78: Reaction prediction, classification, and retro-synthesis using a rule-based reaction expert system CINF 88: Theory and practice of statistical significance for molecular similarity scores: When is a similarity score “significant”? CINF 89: Fast and accurate prediction of small-molecule 3-D structures CINF 111: Discovery and applications of power-laws in organic chemistry CHED 1605: Synthesis Explorer: Organic chemistry tutorial system for multistep synthesis design and reaction mechanism prediction ChemDB Update Publication 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. Toolkits Smi2Depict Generates 2D Images from SMILES Babel Molecule File Format Converter MolInfo Calculate / Predict Molecular Properties Reaction Processor Product Library Generation Pattern Match Counter Counts Functional Groups (sub-structures) Pattern Count Screen Screens Molecules by Functional Group Count MSFragment Fragments Molecules for Mass Spec Analysis Mass2Structure Searches ChemDB by Monoisotopic Mass and Substructure Filtering Acknowledgements OpenEye Scientific Software Provider of software tools and components, including OEChem, Ogham, Zap and Filter. JME Editor (Peter Ertl, Novartis) Molecule editing Java Applet to enable query input sketching. ChemAxon Molecular visualization applets 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.