| Abstract
| - Novel molecular descriptors based on a leverage matrix similar to that defined in statistics and usually usedfor regression diagnostics are presented. This leverage matrix, called Molecular Influence Matrix (MIM), ishere proposed as a new molecular representation easily calculated from the spatial coordinates of the moleculeatoms in a chosen conformation. The proposed molecular descriptors are called GETAWAY (GEometry,Topology, and Atom-Weights AssemblY) as they try to match 3D-molecular geometry provided by themolecular influence matrix and atom relatedness by molecular topology, with chemical information by usingdifferent atomic weightings (atomic mass, polarizability, van der Waals volume, and electronegativity, togetherwith unit weights). A first set of molecular descriptors, called H-GETAWAY, is derived by using only theinformation provided by the molecular influence matrix, while a second set, called R-GETAWAY, combinesthis information with geometric interatomic distances in the molecule. The prediction ability in structure−property correlations of the new descriptors was tested by analyzing regressions of these descriptors forselected properties of octanes.
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