Multivariate characterization of molecules for QSAR analysis
Peter J. Goodford · Journal of Chemometrics · 1996
A force field and method for characterizing molecules are described. The approach uses specific chemical probes, each of which simulates one explicit chemical group (e.g. aliphatic hydroxyl oxygen, aromatic hydroxyl oxygen, carbonyl oxygen, phenolate oxygen, carboxy oxygen, etc.). The results are a set of three-dimensional matrices each defining the interactions of one chemical group with one target molecule in a condensed phase such as water. These results can be used as the X-matrix for the computation of quantitative structure-activity relationships.