Several chemometrics methods were employed to analyze a large number of data sets coming from screening antineoplastic activities of large-scale Actinomycetes strains and their secondary metabolites. Firstly, the interrelation and the peculiarity of such active Actinomycetes strains on six tumor cells were obtained by principal component analysis. It was indicated that the half tumor cell strains used in the screening were decreased which could be concluded with good results. Secondly, those samples were found to have better antitumor activities in the two molecular models screening for the secondary metabolites, which can also match the tumor cell screening results by the comparative analysis method. An appropriate and efficient model has been proposed by combining correct analytical methods to help to select valuable candidate of Actinomycetes strains for antitumor researches.

Key words: Actinomycetes, secondary metabolites, antitumor activity screening, chemometrics application