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Tales from the war on error: the art and science of curating QSAR data

Authors :
Robert Fraczkiewicz
Marvin Waldman
Robert D. Clark
Source :
Journal of Computer-Aided Molecular Design. 29:897-910
Publication Year :
2015
Publisher :
Springer Science and Business Media LLC, 2015.

Abstract

Curating the data underlying quantitative structure-activity relationship models is a never-ending struggle. Some curation can now be automated but much cannot, especially where data as complex as those pertaining to molecular absorption, distribution, metabolism, excretion, and toxicity are concerned (vide infra). The authors discuss some particularly challenging problem areas in terms of specific examples involving experimental context, incompleteness of data, confusion of units, problematic nomenclature, tautomerism, and misapplication of automated structure recognition tools.

Details

ISSN :
15734951 and 0920654X
Volume :
29
Database :
OpenAIRE
Journal :
Journal of Computer-Aided Molecular Design
Accession number :
edsair.doi.dedup.....95ca7b4a5395ab9ff9e89f4cc4b8e9e4
Full Text :
https://doi.org/10.1007/s10822-015-9865-0