Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity.

Abstract:

:The SMILES (simplified molecular input line entry system) nomenclature was used to elucidate the molecular structure in constructing the quantitative structure-property/activity relationships (QSPR/QSAR) for predicting quail toxicity after oral exposure. The presence of chemical elements in different electronic states (e.g., C, c, O, o, Cl, Br, etc.) and of different covalent bonds (i.e., -,=, and #) was used as local invariants. Combinations of different presence/absence codes for local features of the SMILES were used as global invariants. The statistical characteristics of this model are n=97, r(2)=0.755, s=0.445, F=293 (training set); n=18, r(2)=0.731, s=0.587, F=43 (test set).

journal_name

Eur J Med Chem

authors

Toropov AA,Benfenati E

doi

10.1016/j.ejmech.2006.11.018

subject

Has Abstract

pub_date

2007-05-01 00:00:00

pages

606-13

issue

5

eissn

0223-5234

issn

1768-3254

pii

S0223-5234(06)00441-7

journal_volume

42

pub_type

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