Corchop – an Interactive Routine for the Dimension Reduction of Large QSAR Data Sets

Abstract

The combination of the techniques of QSAR and Computer Chemistry (Quantum and Molecular Mechanics) has led to the generation of very large data sets, in terms of the number of parameters used to characterise the molecules of interest. Although there are techniques which may be used to analyse such data sets, it is recognised that there is considerable redundancy within these data. The computer routine CORCHOP was devised to aid the systematic reduction of such data sets to provide a parsimonius description whilst retaining their intrinsic information content. The use of this technique is illustrated by an example data set of antibacterial quinolones. Copyright © 1989 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim