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Multivariate characterization of molecules for QSAR analysis
Author(s) -
Goodford Peter
Publication year - 1996
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/(sici)1099-128x(199603)10:2<107::aid-cem408>3.0.co;2-e
Subject(s) - molecule , oxygen , chemistry , quantitative structure–activity relationship , characterization (materials science) , computational chemistry , chemical structure , matrix (chemical analysis) , oxygen atom , organic chemistry , stereochemistry , materials science , nanotechnology , chromatography
A force field and method for characterizing molecules are described. The approach uses specific chemical probes, each of which simulates one explicit chemical group (e.g. aliphatic hydroxyl oxygen, aromatic hydroxyl oxygen, carbonyl oxygen, phenolate oxygen, carboxy oxygen, etc.). The results are a set of three‐dimensional matrices each defining the interactions of one chemical group with one target molecule in a condensed phase such as water. These results can be used as the X ‐matrix for the computation of quantitative structure‐activity relationships.