The Use of Computerized Molecular Structure Scanning and Principal Component Analysis to Calculate Molecular Descriptors for QSAR
Heinz G. Hemken, Pedro A. Lehmann F. · Quantitative Structure-Activity Relationships · 1992
Abstract A simple computerized molecular structure scanning method was developed for generating a large, fixed number of calculated structural variables based on model structures derived from force‐field and quantum mechanics methods. These were reduced to one or a few parameters for QSAR studies by means of principal component analysis. When analyzed by principal component regression, the resulting descriptors summarize such gross features as electron distribution and substituent shape and volume very well. For two data sets (some substituted amphetamine hallucinogens and some dihydropyridine vasodilators), these calculated parameters were at least equivalent in their ability to model drug potency to those commonly used in QSAR.