Catalysts QSAR design

Klanner, C., Farrusseng, D., Baumes, L. Mirodatos, C. and SchUth, F. (2003). How to design diverse libraries of solid catalysts QSAR Comb. Sci., 22, 729-736. 

Some pharmacophore searching programs are designed to provide 3D-QSAR models that are capable of predicting the activity from a quantitative point of view. Apex-3D [34], Catalyst HypoGen [9] and Phase [17] are examples. Consequently, such a model should have correct statistics and abide by the common QSAR validation approaches. Box 3 describes some of them very briefly as they have been reviewed elsewhere (see [35-41]). 

As a continuation of the efforts to design and discover new insect repellents from structure-activity relationship studies " and to better understand the mechanism of insect repellency, a 3D chemical function-based pharmacophore model has been developed. The model connects potent arthropod-repellent activity to compound database searches and aids in the discovery of new repellent candidates. We have used 3D QSAR-CATALYST methodology on a training set of 11 known structurally diverse insect-repellent compounds, including deet, to develop the model whose validity applies to a variety of other arthropod repellents beyond that of the training set. 

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