Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study

References

• Devillers , J . 1996 . Neural Networks in QSAR and Drug Design , London : Academic Press .
   Google Scholar
• Zupan , J and Gasteiger , J . 1999 . Neural Networks in Chemistry and Drug Design , Weinheim : Wiley-VCH .
   Google Scholar
• Novič , M and Vračko , M . 2003 . Nature-Inspired Methods in Chemometrics: Genetic Algorithms and Artificial Neural Networks , Edited by: Leardi , R . 231 – 256 . Amsterdam : Elsevier .
   Google Scholar
• Dayhof , J . 1990 . Neural Network Architecture, An Introduction , 192 New York : Van Nostrand Reinhold .
   Google Scholar
• 2004 . The principles for establishing the status of development and validation of (quantitative) structure-activity relationships [(Q)SARs] , 27 OECD document ENV/JM/TG .
   Google Scholar
• Kohonen , T . 2000 . Self-Organizing Maps , Berlin : Springer .
   Google Scholar
• Kohonen's group of Helsinki University of Technology Available online at: http://www.cis.hut.fi/research/som-research/nnrc-programs.shtml
   Google Scholar
• Hecht-Nielsen , R . 1987 . Appl. Opt. , 26 : 4979
   PubMed Web of Science ®Google Scholar
• Peterson , KL . 1995 . J. Chem. Inf. Comput. Sci. , 35 : 896
   Google Scholar
• Vračko , M . 2005 . Curr. Comp.-Aid. Drug Des. , 1 : 73
   Web of Science ®Google Scholar
• Novičž , M , Nikolovska-Coleska , Ž. and Šolmajer , T . 1997 . J. Chem. Inf. Comput. Sci. , 37 : 990
   Google Scholar
• Bienfait , B . 1994 . J. Chem. Inf. Comput. Sci. , 34 : 890
   Google Scholar
• Vračko , M , Mills , D and Basak , SC . 2004 . Environ. Toxicol. Pharmacol. , 16 : 25
   PubMed Web of Science ®Google Scholar
• Satoh , H , Sacher , O , Nakata , T , Chen , L , Gasteiger , J and Funatsu , K . 1998 . J. Chem. Inf. Comput. Sci. , 38 : 210
   Google Scholar
• Chen , L and Gasteiger , J . 1997 . J. Am. Chem. Soc. , 119 : 4033
   Web of Science ®Google Scholar
• Gramatica , P , Navas , N and Todeschini , R . 1999 . Trends. Anal. Chem. , 18 : 461
   Web of Science ®Google Scholar
• Vračko , M , Novič , M and Zupan , J . 1999 . Anal. Chim. Acta , 384 : 319
   Web of Science ®Google Scholar
• Vračko , M . 2000 . SAR & QSAR Environ. Res. , 11 : 103
   PubMed Web of Science ®Google Scholar
• Spycher , S , Pellegrini , E and Gasteiger , J . 2005 . J. Chem. Inf. Model. , 45 : 200
   PubMed Web of Science ®Google Scholar
• Mazzatorta , P , Vračko , M , Jezierska , A and Benfenati , E . 2003 . J. Chem. Inf. Comput. Sci. , 43 : 485
   PubMedGoogle Scholar
• Novič , M and Vračko , M . 2001 . Chemom. Intell. Lab. Systems , 59 : 33
   Google Scholar
• Kawakami , J , Hoshi , K , Ishiyama , A , Miyagishima , S and Sato , K . 2004 . Chem. Pharm. Bull. , 52 : 751
   Google Scholar
• Valkova , I , Vračko , M and Basak , SC . 2004 . Anal. Chim. Acta , 509 : 179
   Web of Science ®Google Scholar
• Gramatica , P , Consonni , V and Pavan , M . 2004 . Structural-toxicity mode of action similarity analysis by Kohonen artificial neural network (K-ANN) . April 2004 . presented at 14th Annual Meeting SETAC-Europe , pp. 18 – 23 . Prague, CR
   Google Scholar
• Barbieri , P , Piclin , N , Szymoszek , A , Novič , M , Vračko , M and Benfenati , E . 2001 . QSTR modelling of acute toxicities on Fathead Minnow (Pimephales promelas) by counter propagation neural networks, presented at Meeting of Slovenian Chemical Society 2001 20 – 21 . Maribor, SLO September
   Google Scholar
• Gramatica , P , Pilutti , P and Papa , E . 2004 . J. Chem. Inf. Comput. Sci. , 44 : 1794
   PubMedGoogle Scholar
• Jezierska , A , Vračko , M and Basak , SC . 2004 . Molec. Diver. , 8 : 371
   PubMed Web of Science ®Google Scholar
• 2002 . Regulatory acceptance of QSARs for human health and environmental endpoints , Proceeding of Workshop, Setubal, Portugal, March .
   Google Scholar
• Test guidelines programme. OECD document ENV/JM/TG(2004)27/ANN
   Google Scholar
• 2001 . Guidance Document on the Use of Harmonized System for the Classification of Chemicals which are Hazardous for the Aquatic Environment
   Google Scholar
• Russom , CL , Bradbury , SP , Broderius , SJ , Hammermeister , DE and Drummond , RA . 1997 . Environ. Toxicol. Chem. , 16 : 948
   Web of Science ®Google Scholar
• Available online at:http://www.laus.de/en/leistungen/oekotoxicologie/wassergefaerdungsklasse/
   Google Scholar
• Huuskonen , J . 2003 . Chemosphere , 50 : 949
   PubMedGoogle Scholar
• Kaiser , K.L.E. and Niculescu , SP . 1999 . Chemosphere , 38 : 3237
   PubMed Web of Science ®Google Scholar
• Martin , TM and Young , DM . 2001 . Chem. Res. Toxicol. , 14 : 1378
   PubMed Web of Science ®Google Scholar
• Kaiser , K.L.E. 2003 . J. Mol. Struct. (Theochem) , 622 : 85
   Web of Science ®Google Scholar
• Toropov , AA and Toropova , AP . 2002 . J. Mol. Struct. (Theochem) , 578 : 129
   Web of Science ®Google Scholar
• Toropov , AA and Benfenati , E . 2004 . J. Mol. Struct. (Theochem) , 676 : 165
   Web of Science ®Google Scholar
• Pintore , M , Piclin , N , Benfenati , E , Gini , G and Chretien , JR . 2003 . QSAR Comb. Sci. , 22 : 210
   Google Scholar
• Benfenati , E . 2004 . “ Modelling aquatic toxicity with advanced computational techniques: Procedure to standardize data and compare models ” . In Knowledge Exploration in Life Science Informatics: International Symposium KELSI 2004 , Edited by: Lopez , JA , Benfenati , E and Dubitzky , W . 235 – 248 . Berlin : Springer-Verlag GmbH .
   Google Scholar
• Cronin , M.T.D. and Dearden , JC . 1995 . Quant. Struct.-Act. Relat. , 14 : 1
   Web of Science ®Google Scholar
• Lessigiarska , I , Worth , AP and Netzeva , TI . 2005 . Comparative review of QSARs for acute toxicity. EUR 21559 EN, © European Communities
   Google Scholar
• Rand , GM , Wells , PG and McCarty , LS . 1995 . “ Introduction to aquatic toxicity ” . In Fundamentals of Aquatic Toxicology: Effects, environmental Fate and Risk Assessment , Edited by: Rand , GM . 3 – 66 . Washington, DC : Taylor & Francis .
   Google Scholar
• Devillers , J and Domine , D . 1999 . SAR QSAR Environ. Res. , 10 : 61
   Web of Science ®Google Scholar
• Devillers , J and Flatin , J . 2000 . SAR QSAR Environ. Res. , 11 : 25
   PubMed Web of Science ®Google Scholar
• Devillers , J . 2001 . SAR QSAR Environ. Res. , 11 : 397
   PubMed Web of Science ®Google Scholar
• Gramatica , P , Villa , F and Papa , E . 2005 . J. Chem. Inf. Model. , 45 : 1256
   Google Scholar
• MDL QSAR Version 2.2.0.0.446 (SP1) Copyright © 2002–2004
   Google Scholar
• Lewis , P.A.W. , Goodman , AS and Miller , JM . 1969 . IBM Sys. J. , 8 : 136
   Google Scholar
• Program for counter propagation modeling, kctrf.f © , Ljubljana, Slovenia : National institute of chemistry .
   Google Scholar