Internet resources integrating many small-molecule databases1

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1Presented at CMTPI 2007: Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (Moscow, Russia, September 1–5, 2007). View all notes New data, tools and services recently made available on the web server (http://cactus.nci.nih.gov) of the Computer-Aided Drug Design (CADD) Group, NCI, NIH, developed in the context of chemoinformatics and drug development work, are presented. These tools are designed for searching for structures in very large databases of small molecules. One of them is a web service–the Chemical Structure Lookup Service (CSLS)–for very rapid structure lookup in an aggregated collection of more than 80 databases comprising more than 27 million unique structures at the time of this writing. CSLS contains pointers to the entries in toxicology-related databases, catalogues of commercially available samples, drugs, assay results data sets, and databases in several other categories. CSLS allows the user to find out very rapidly in which one(s) of all these databases a given structure occurs independent of the representation of the input structure, by making use of InChIs as well as new CACTVS hashcode-based identifiers. These latter, calculable, identifiers are designed to take into account tautomerism, different resonance structures drawn for charged species, and presence of additional fragments. They make possible fine-tunable yet rapid compound identification and database overlap analyses in very large compound collections.

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