Using molecular quantum similarity measures under stochastic transformation to describe physical properties of molecular systems

Abstract:

The application of molecular quantum similarity measures (MQSM) to correlate physicochemical properties is reported. Satisfactory quantitative structure-property relationship (QSPR) models are obtained for three molecular sets, where boiling points and chromatographic retention times and indices are studied. In this work, MQSM are scaled using a stochastic transformation and related to molecular properties using the partial least-squares technique.

Año de publicación:

2002

Keywords:

Fuente:

scopus