Clustering a large number of compounds. 1. Establishing the method on an initial sample.
The National Cancer Institute Division of Cancer Treatment has revised its drug-screening program. About 230,000 compounds in our repository are available for screening under the new protocol. This paper is the first on an attempt to extract a representative sample of these compounds by clustering. It reviews the establishment of the clustering method on a 4980-compound initial sample. The clustering algorithm is fairly simple. However, the molecular fragments employed to match the compounds are somewhat complex to distinguish a large number of compounds.
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National Cancer Institute, Bethesda, Maryland 20892.
D000465:Algorithms; D002625:Chemistry, Organic; D004353:Drug Evaluation, Preclinical; D004346:Drug Information Services; D007256:Information Systems; D015394:Molecular Structure; D009316:National Institutes of Health (U.S.); D055601:Organic Chemistry Phenomena; D014481:United States