期刊
QSAR & COMBINATORIAL SCIENCE
卷 27, 期 9, 页码 1092-1097出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/qsar.200810030
关键词
anti-HIV-1 compounds; ANN; MIA-QSAR; PARAFAC
类别
资金
- FAPEMIG [CEX 415/06]
The bioactivities of a series of 2-amino-6-arylsulfonylbenzonitriles and their thio- and sulfinyl congeners have been previously modeled by using the MIA-QSAR approach and the PLS regression method [10]. The present work reports the significant improvement in the predication ability of the Multivariate Image Analysis applied to Quantitative Stucture-Activity Relationship (MIA-QSAR) model by applying Parallel Factor Analysis (PARAFAC) and Artificial Neural Network (ANN) directly to the three-way array built. This perspective represents an important advance for the accurate predication of potential drug candidates.
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