Skip NavigationSkip to Content
Return Return to Search Results

Internet resources integrating many small-molecule databases

  1. Author:
    Sitzmann, M.
    Filippov, I. V.
    Nicklaus, M. C.

  2. Author Address

    Sitzmann, M.; Nicklaus, M. C.] NCI, Comp Aided Drug Design Grp, Med Chem Lab, Ctr Canc Res,NIH,DHHS, Frederick, MD 21701 USA. [Filippov, I. V.] NCI Frederick SAIC, Comp Aided Drug Design Grp, Med Chem Lab, Frederick, MD USA.
    1. Year: 2008
  2. Journal: SAR and QSAR in Environmental Research
    1. 19
    2. 1-2
    3. Pages: 1-9
  4. Type of Article: Proceedings Paper
  1. Abstract:

    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.

    See More

  1. Keywords:

External Sources

  1. PMID: 18311630

Library Notes

  1. No notes added.
NCI at Frederick

You are leaving a government website.

This external link provides additional information that is consistent with the intended purpose of this site. The government cannot attest to the accuracy of a non-federal site.

Linking to a non-federal site does not constitute an endorsement by this institution or any of its employees of the sponsors or the information and products presented on the site. You will be subject to the destination site's privacy policy when you follow the link.

ContinueCancel