Related Experiment Video
Updated: Sep 30, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel
Viviana Consonni1, Roberto Todeschini, Manuela Pavan
1Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, Milano-Bicocca University, P.za della Scienza 1, 20126 Milano, Italy.
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.
Related Concept Videos
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
Molecular Geometry and Dipole Moments
2D NMR: Overview of Homonuclear Correlation Techniques
COSY90 is the standard two-dimensional (2D) COSY experiment that...
2D NMR: Overview of Heteronuclear Correlation Techniques
Quantitative Aspects of Drug-Receptor Interaction
Molecular Shapes