VEGA-QSAR: AI inside a platform for predictive toxicology

CEUR Workshop Proceedings

Volumn 1107, Issue , 2013, Pages 21-28

  Benfenati, Emilio ^a   Manganaro, Alberto ^a   Gini, Giuseppina ^b  

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

^b POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84908689140     PISSN: 16130073     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Conference Paper

References (11)

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2. Benfenati E., Crètien J.R., Gini G., Piclin N., Pintore M., Roncaglioni A. (2007) Validation of the models. In Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes, Elsevier, 185-200.
3. Benfenati E. et al. (2011) The acceptance of in silico models for REACH: Requirements, barriers, and perspectives. Chemistry Central Journal, Vol 5:58, 1-11.
4. Weininger D. (1988) SMILES a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chemical Information and Computer Science 28, 31-36.
5. Lombardo A., Roncaglioni A., Boriani E., Milan C., Benfenati E. (2010) Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish. Chemistry Central Journal, Jul 29; 4 Suppl 1:S1.
6. Gini G. et al. (2013) Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction. SAR and QSAR in Environmental Research, Vol 24, N 5, 365-383.
7. Toxtree (2012) software download: http://sourceforge.net/projects/toxtree/
8. Todeschini R., Consonni V.(2009) Molecular Descriptors for Chemoinformatics. Wiley-VCH.
9. Gissi A. et al. (2013) Integration of QSAR models for bioconcentration suitable for REACH. Science of the Total Environment 456-457, 325-332.
10. Gini G. (2013) How Far Chemistry and Toxicology Are Computational Science?. in Amigoni and Schiaffonati (eds): Methods and experimental techniques in computer engineering. Springer, 15-33, ISBN 978-3-319-00272-9.
11. Benfenati E. et al. (2013) Using toxicological evidence from QSAR models in practice. Altex, Vol. 30, 19-40.