NCI database

NCI Database Browser [62, 63] and only slightly modified for the purposes of this exercise. 

The first line of the header block contains the molectrle name and does not require any particular format (a rare case). If no name is available the line is blank. For ethanal two names are specified its identifier within the NCI database (NSC 7594) and the regular name. 

The JME can also serve as a query input tool for structure databases by allowing creation of complex substructure queries (Figure 2-130), which are automatically translated into SMARTS [22]. With the help of simple HTML-format elements the creation of 3D structure queries is also possible, as were used in the 3D pharmacophore searches in the NCI database system [129]. Creation of reac-... 

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. 

To evaluate the performance of the descriptors one needs a database of compoimds for which the biological activities are known, e.g.. either the MDDR or the NCI databases. Queries are selected that are typical of a drug-hke molecule and from therapeutic categories that... 

Milne et al. described the discovery of HIV-1 protease inhibitors based on a pharmacophore derived from X-ray crystal structures. After searching the NCI database with 206 000 entries and postfiltering the resulting hits, a total of 50 molecules were tested, leading to submicromolar activity for the best two compounds [286]. In their search for HIV-1 integrase inhibitors, another pharmacophore produced up to 340 hits, resulting in 10 structurally different classes and four compounds with affinities below 30 XM [287]. 

Experimental Validation I As a result of computational screening of the NCI database, 27 compounds were selected as potential anticonvulsant agents and submitted to our experimental collaborators. Of these 27 compounds, our collaborators selected two... 

The NCI maintains databases for research on the treatment of HIV/AIDS. We use a NCI database in this paper dtp.nci.nih.gov/docs/aids/aids data... 

NCI Database - Over 200,000 compounds with anti-cancer drug dose-response data. 

FlexXd and GOLDb were used to virtually screen the ChemBridge and NCI databases (covering over half a million compounds) against the ATP phosphoribosyl transferase (HisG). Filtering for drug likeness was also used... 

ICM and DOCK 1 were used to virtually screen the University of California, Irvine, ChemDB database and NCI databases to identify AccD5 inhibitors... 

Lu et u/. screened a prefiltered set of 11000 compounds from the NCI database with a pharmacophore model based on the crystal structure of murine double minute 2 (MDM2) oncoprotein in complex with the p53 tumor suppressor and several non-peptide small inhibitors. The remaining compounds were docked, scored, and 67 compounds were selected for testing, ten of which were active in a competitive binding assay. Similarly, Yu et used a Catalyst HipHop model combined with the molecular shape of an experimental X-ray... 

Recently, analysis of several large chemical databases showed that the NCI database has by far the highest number of unique compounds (204). Thus this database provides a large number of unique synthetic compounds and natural products and is an excellent re-... 

The data are presented in different tables according to the main subclasses of flavonoids. Tables are divided in four columns that include the flavonoid subclass substituent, its trivial name, the type of tumor cell line inhibited and the reference. Cytotoxic values are not presented because the authors use different protocols and different times of incubation of flavonoids with cancer cells and the results would not be comparable. The order of each flavonoid in a Table is based firstly in the number of substituents, then in their position and finally in the type of substituent. Sometimes, the structure of a flavonoid does not appear in the tables, generally because it has a complicated structure. In such cases, you can find it in the reference or in the NCI database, using the NSC-number (http //dtp.nci.nih.gov/). 

The National Cancer Institute (NCI) database is a freely available collection of more than 200,000 compounds and it is frequently used by research groups to perform virtual screening followed by experimental testing. Table 2.2 contains two links where it is possible to mine the database online and to download structure files for analysis. 

Table 16.2 List of the 10 most promiscuous scaffolds in a set of nuclear receptor bioactive ligands (NRactive) and 10 most populated scaffolds in a set of drugs and drug candidates (Drugs) and in the open NCI database (NCI).

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