QSAR using momentum-space and trivial feature count descriptors - An application to Tetrahymena pyriformis toxicity

Momentum-space descriptors are used to construct compact multiple linear regression models for the toxicity to Tetrahymena pyriformis of two sets of molecules examined previously (A.G. Saliner, X. Gironés, Theochem 727 (2005) 97). The resulting few-descriptor models for 30 aliphatic molecules and for 48 anilines compare favorably with the earlier study of these two sets of molecules. Furthermore, models based on a very small number of trivial feature count descriptors (numbers of atoms of a given type and the number of bonds) are found to be of practically the same statistical quality as those that require quantum mechanical calculations.