National Cancer Institute database

Figure 8.2 Example of a 2D substructure search. The search is for the diphenyl ether query substructure at the top of the figure, below which are shown five of the hits resulting from a search of the National Cancer Institute database of molecules that have been tested in the US government anticancer program (see URL http //dtp.nci. nih.gov/). This database is also used for the search outputs shown in Figures 8.3 and 8.4.

WWW chemicals at http //www.chem.com enables chemists to search catalogs and directories of suppliers, distributors, and manufacturers to find chemicals and equipment. Its Structures database offers access to 127,000 3-D structures from the NCI (National Cancer Institute) database. 

National Cancer Institute database (NCI 3D), dtp.nci.nih.gov (Developmental Therapeutics Program NCI/NIH). 

There is a wealth of databases that code available compounds typically in the two-dimensional standard data (2D-SD) format including connectivity from MACCS (32, 64). The most common databases are the Available Chemicals Directory (ACD) (42), Spresi (65), Chemical Abstracts Database (66), and the National Cancer Institute Database (67, 68). Many vendors of chemicals also provide searchable databases with 2D-structure and... 

The National Cancer Institute (NCI) database is a collection of more than half a million structures, assembled by NCI s Developmental Therapeutics Program (DTP) or its predecessors in the course of NCTs anti-cancer screening efforts that started in the late 1950s (plus the more recent anti-HIV screening) [37-39]. Approximately half of this database is publicly available without any usage restrictions, and is therefore called the "Open NCI Database. For each of these structures (more than 250 000) the DTP record contains at least the chemical structure as a coimection table and an NCI accession number, the NSC number. 

Structure and Nomenclature Search System. This system links the collection of chemical databases found in the Chemical Information System (CIS), one of the first interactive systems for stmcture and substmcture searching. References from the separate files can be retrieved by SANSS using CAS Registry Numbers, and the database of stmctures may be searched for stmctures or substmctures. An adaptation of the SANSS software for substmcture searching has been incorporated in the Dmg Information System of the National Cancer Institute for its own use (54). 

Today, 3D databases, which provide the means for storing and searching for 3D information of compounds, are proven to be useful tools in drug discovery programs. This is well exemplified with the recent discovery of novel nonpeptide HIV-1 protease inhibitors using pharmacophore searches of the National Cancer Institute 3D structural database [13-15]. 

Rabow AA, Shoemaker RH, Sausville EA, Coveil DG. Mining the National Cancer Institute s tumor-screening database identification of compounds with similar cellular activities. J Med Chem 2002 45 818-40. 

The National Cancer Institute (NCI) research resources database lists scientific information, tools, reagents, and services for cancer researchers on its website at http //resresources.nci.nih.gov. 

PDQ Physician Data Query. PDQ is an online database developed and maintained by the National Cancer Institute. Designed to make the most current, credible, and accurate cancer information available to health professionals and the public, PDQ contains peer-reviewed summaries on cancer treatment, screening, prevention, genetics, and supportive care a registry of cancer clinical trials from around the world and directories of physicians, professionals who provide genetics services, and organizations that provide cancer care. Most of this information is available on the CancerNet Web site, and more specific information about PDQ can be found at http //cancemet.nd.nih.gov/pdq.html. [NIH]... 

We use assay data from a National Cancer Institute HIV/AIDS database in our study (http //dtp,nci,nih.gov/docs/aids/aids data.html). As descriptors, we apply a set of six BCUT descriptors and a set of 46 constitutional descriptors computed by the Dragon software. These descriptors could be computed for 29,374 of the compounds in the database. The assay classifies each compound as confirmed inactive (Cl), moderately active (CM), or confirmed active (CA). We treat the data as a binary classification problem with two classes inactive (Cl) and active (CM or CA). According to this classification, 542 (about 1.8%) of the compounds are active. 

FdUMP[10], a 10-mer of 5-fluoro-2 -deoxyuridine 5 -monophosphate (FdUMP), was found to be 338-fold more potent than 5-fluorouracil at inhibiting cell proliferation in the National Cancer Institute 60 cell-line screen. The 5-fluoro-2 -deoxyuridine derivative 75 (Figure 11) showed a Pearson correlation coefficient of 0.781 with regard to the other compounds with the highest correlation which ranked 237th among all the compounds/extracts deposited in the DTP database <2005MI4844>. 

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