Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studies

Viviana Consonni; Roberto Todeschini; Manuela Pavan; Paola Gramatica

doi:10.1021/ci0155053

Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studies

J Chem Inf Comput Sci. 2002 May-Jun;42(3):693-705. doi: 10.1021/ci0155053.

Authors

Viviana Consonni¹, Roberto Todeschini, Manuela Pavan, Paola Gramatica

Affiliation

¹ Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, Milano-Bicocca University, P.za della Scienza 1, 20126 Milano, Italy.

PMID: 12086531
DOI: 10.1021/ci0155053

Abstract

In a previous paper the theory of the new molecular descriptors called GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) was explained. These descriptors have been proposed with the aim of matching 3D-molecular geometry, atom relatedness, and chemical information. In this paper prediction ability in structure-property correlations of GETAWAY descriptors has been tested extensively by analyzing the regressions of these descriptors for selected properties of some reference compound classes. Moreover, the general performance of the new descriptors in QSAR/QSPR has been evaluated with respect to other well-known sets of molecular descriptors.