Please use this identifier to cite or link to this item: https://doi.org/10.1002/minf.201200075
Title: QSAR modeling is not "Push a button and find a correlation": A case study of toxicity of (Benzo-)triazoles on Algae
Authors: Gramatica, P.
Cassani, S.
Roy, P.P.
Kovarich, S.
Yap, C.W. 
Papa, E.
Keywords: Chemical structure pitfalls
Molecular descriptors
QSAR tutorial
REACH
SMILES
Triazole algae toxicity
Validation
Issue Date: Dec-2012
Citation: Gramatica, P., Cassani, S., Roy, P.P., Kovarich, S., Yap, C.W., Papa, E. (2012-12). QSAR modeling is not "Push a button and find a correlation": A case study of toxicity of (Benzo-)triazoles on Algae. Molecular Informatics 31 (11-12) : 817-835. ScholarBank@NUS Repository. https://doi.org/10.1002/minf.201200075
Abstract: A case study of toxicity of (benzo)triazoles ((B)TAZs) to the algae Pseudokirchneriella subcapitata is used to discuss some problems and solutions in QSAR modeling, particularly in the environmental context. The relevance of data curation (not only of experimental data, but also of chemical structures and input formats for the calculation of molecular descriptors), the crucial points of QSAR model validation and the potential application for new chemicals (internal robustness, exclusion of chance correlation, external predictivity, applicability domain) are described, while developing MLR-OLS models based on molecular descriptors, calculated by various QSAR software tools (commercial DRAGON, free PaDEL-Descriptor and QSPR-THESAURUS). Additionally, the utility of consensus models is highlighted. This work summarizes a methodology for a rigorous statistical approach to obtain reliable QSAR predictions, also for a large number of (B)TAZs in the ECHA preregistration list of REACH (even if starting from limited experimental data availability), and has evidenced some ambiguities and discrepancies related to SMILES notations from different databases; furthermore it highlighted some general problems related to QSAR model generation and was useful in the implementation of the PaDEL-Descriptor software. © 2012 Wiley-VCH Verlag GmbH&Co.
Source Title: Molecular Informatics
URI: http://scholarbank.nus.edu.sg/handle/10635/106271
ISSN: 18681743
DOI: 10.1002/minf.201200075
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

65
checked on Nov 13, 2018

WEB OF SCIENCETM
Citations

63
checked on Nov 7, 2018

Page view(s)

38
checked on Sep 21, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.