Structural diversity of the compounds selected for anticancer and anti-HIV 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.

Structural diversity of the compounds selected for anticancer and anti-HIV screening (Meeting abstract).

Proc Annu Meet Am Assoc Cancer Res; 35:A2418 1994. Unique Identifier : AIDSLINE ICDB/95604103
Hodes L; Johnson J; Schultz RJ; Narayanan VL; Drug Synthesis and Chemistry Branch, Developmental Therapeutics; Program, Division of Cancer Treatment, NCI, EPN/831, Bethesda, MD; 20892

Abstract: We utilize multiple approaches to maximize the novelty and structural diversity of the large number of compounds that we input annually for anticancer and anti-HIV screening since these are important determinants of new lead generation. To assess the overall structural diversity of these compounds, we have developed a computerized clustering algorithm that permits compounds to be grouped according to the specific structural fragments they contain. Application of this clustering program to the 1992 acquisition input of 9036 compounds resulted in 4158 distinct clusters, 2569 singletons (ie, structures that do not match) and 522 overlap (ie, structures that belong to more than one cluster). In addition, the largest cluster had only 51 compounds and there were only 8 clusters with more than 30 compounds each. These results clearly demonstrate the novelty and structural diversity of the acquisition input of compounds to the anticancer and anti-HIV screens.

Keywords: Algorithms Antineoplastic Agents/*CHEMISTRY Antiviral Agents/*CHEMISTRY *Computers Drug Screening Assays, Antitumor HIV Infections/DRUG THERAPY ABSTRACT
950330
M9530849

AEGiS is a 501(c)3, not-for-profit, tax-exempt, educational corporation. AEGiS is made possible through unrestricted funding from Boehringer Ingelheim, Bridgestone/Firestone Charitable Trust, Bristol-Myers Squibb Company, Elton John AIDS Foundation, Gill Foundation, the National Library of Medicine, Quest Diagnostics, Roche and Trimeris, and donations from users like you. Always watch for outdated information. This article first appeared in 1995. This material is designed to support, not replace, the relationship that exists between you and your doctor.

AEGiS presents published material, reprinted with permission and neither endorses nor opposes any material. All information contained on this website, including information relating to health conditions, products, and treatments, is for informational purposes only. It is often presented in summary or aggregate form. It is not meant to be a substitute for the advice provided by your own physician or other medical professionals. Always discuss treatment options with a doctor who specializes in treating HIV.

Copyright ©1980, 1995. AEGiS. All materials appearing on AEGiS are protected by copyright as a collective work or compilation under U.S. copyright and other laws and are the property of AEGiS, or the party credited as the provider of the content. .