A multivariate insight into the in vitro antitumour screen database of the National Cancer Institute: classification of compounds, similarities among cell lines and the influence of molecular targets

作者：Musumarra G^*; Condorelli DF; Costa AS; Fichera M

来源：Journal of Computer-Aided Molecular Design, 2001, 15(3): 219-234.

DOI：10.1023/A:1008171426412

• antitumour agents
• chemoinformatics
• biometrics
• molecular targets
• NCI antitumour screen database

A multivariate insight into the in vitro antitumour screen database of the NCI by means of the SIMCA package allows to propose hypotheses on the mechanism of action of novel anticancer compounds. As an example, the application of multivariate analysis to the NCI standard database provided clues to the classification of drugs whose mechanism is either unknown or controversial. Moreover, the influence of intrinsic biochemical cell line properties (molecular targets) on the sensitivity to drug treatment could be evaluated simultaneously for classes of compounds which act by the same mechanism. Interestingly, the present approach can also provide a correlation between the molecular targets and the therapeutical fingerprint of novel active compounds thus suggesting specific biochemical studies for the investigation of new mechanisms of drug action and resistance. The statistical approach reported here represents a valuable tool for handling the enormous data sets deriving from recent genome-wide investigations of gene expression in the NCI cell lines.

• 出版日期2001-3