Augmented Three‐mode MIA‐QSAR Modeling for a Series of Anti‐HIV‐1 Compounds

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 prediction ability of the Multivariate Image Analysis applied to Quantitative Structure–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 prediction of potential drug candidates.