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Cellular Fingerprints: A Novel Approach Using Large‐Scale Cancer Cell Line Data for the Identification of Potential Anticancer Agents
Author(s) -
Füllbeck Melanie,
Dunkel Mathias,
Hossbach Julia,
Daniel Peter T.,
Preissner Robert
Publication year - 2009
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2009.00883.x
Subject(s) - identification (biology) , computational biology , cancer cell lines , cancer , scale (ratio) , computer science , biology , cancer cell , genetics , botany , physics , quantum mechanics
The cellular fingerprint, a novel in silico screening approach, was developed to identify new biologically active compounds in combination with structural fingerprints. To this end, high‐throughput screening (HTS) data from the National Cancer Institute have been used. To validate this method, we have selected the proapoptotic, natural compound betulinic acid (BA). Because of its antiproliferative effect on a variety of cancer cell lines, the identification of novel BA analogs is of great interest. Novel analogs have been identified and validated in different apoptosis assays. In addition, the novel approach exhibited a strong correlation between structural similarity and biological activity, so that it offers enormous potential for the identification of novel biologically active compounds.