Selection of compounds for anticancer and anti-HIV in vitro screening (Meeting abstract).

Important note: Information in this article was accurate in 1995. The state of the art may have changed since the publication date.

Selection of compounds for anticancer and anti-HIV in vitro screening (Meeting abstract).

Proc Annu Meet Am Assoc Cancer Res; 35:A2419 1994. Unique Identifier : AIDSLINE ICDB/95604104
Schultz RJ; Hodes L; Narayanan VL; Drug Synthesis and Chemistry Branch, NCI, Bethesda, MD 20892

Abstract: We utilize multiple approaches to select a large number of compounds (10,000 annually) for anticancer and anti-HIV screening to enhance structural diversity and novelty since these are important determinants of new lead generation. Structures, after eliminating duplicates (15%), are selected on the basis of a computer-assisted novelty structural fragment search program and chemists' review. The novelty search program utilizes atom-centered fragment descriptors, ring nuclei/heteroatom descriptors and special feature fragments to compare new input of structures to the total file of compounds screened (50,000), which is updated on a weekly basis. Rarity of fragment hits is generated as an index of novelty. The above information, coupled with chemists' review of the total structure in terms of the presence of novel functional groups, relation to known active compounds and hereto unexplored structural classes, forms the basis for selection. In general, about 60% of the compounds offered are selected for screening. Several examples will be presented.

Keywords: Antineoplastic Agents/*CHEMISTRY Antiviral Agents/*CHEMISTRY *Computers *Drug Screening Assays, Antitumor HIV Infections/DRUG THERAPY ABSTRACT
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