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New molecular descriptors for 2D and 3D structures. Theory
Author(s) -
Todeschini Roberto,
Lasagni Marina,
Marengo Emilio
Publication year - 1994
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.1180080405
Subject(s) - interpretability , weighting , molecule , unitary state , computational chemistry , chemistry , molecular descriptor , statistical physics , macromolecule , quantitative structure–activity relationship , computer science , physics , stereochemistry , organic chemistry , artificial intelligence , biochemistry , acoustics , political science , law
New theoretical molecular indices are defined. They contain information about the whole molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calcualted from the ( x, y, z ) co‐ordinates of a molecule within different weighting schemes in a straightforward manner and represent a very general approach to describe molecules, molecular fragments, macromolecules and molecular conformations in a unitary conceptual framework. Their interpretability is quite evident and is defined by the same mathematical properties as the algorithm used for their calculation. Examples on the total surface area, toxicity of PCDD and PCDF and reaction rate of catalysed reactions show a high modelling power of these indices.