Inroads to Predict in Vivo Toxicology-An Introduction to the eTOX Project." Int. J. Mol. Sci.. 2012;13(3). Abstract
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In silico workflows for toxicity prediction implemented into KNIME." Toxicology Letters. 2013;221:S81.
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Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors." Journal of Chemical Information and Modeling. 2006;46(6):2324-2332.
"CORINA, ROTATE
Identification of New Functional Inhibitors of Acid Sphingomyelinase Using a Structure−Property−Activity Relation Model." J. Med. Chem.. 2008;51(2):219-237. Abstract
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Handbook of Chemoinformatics. From Data to Knowledge. Wiley-VCH; 2003.
Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key Study." J. Chem. Inf. Model.. 2009;49(12):2820-2836. Abstract
"ADRIANA.Code, CORINA
The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens." Journal of Environmental Science and Health, Part C. 2007;25(1):53-97.
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The eTOX Data-Sharing Project to Advance in Silico Drug-Induced Toxicity Prediction." International Journal of Molecular Sciences. 2014;15(11):21136-21154. Abstract
"eTOX project
An environmental perspective on large-scale genome clustering based on metabolic capabilities." Bioinformatics. 2008;24:i56-62. Abstract
"BioPath
Enabling the exploration of biochemical pathways." Organic & Biomolecular Chemistry. 2004;2(22):3226-3237.
"BioPath
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Development of computational models for the risk assessment of cosmetic ingredients." IFSCC Magazine. 2012;15:249-255. Abstract
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Development of a Structural Model for NF-κB Inhibition of Sesquiterpene Lactones Using Self-Organizing Neural Networks." J. Med. Chem.. 2006;49(7):2241-2252. Abstract
"CORINA, PETRA, SURFACE, ARDF, RCODE, SONNIA
Description of the MoA/AOP linked with PPARgamma receptor dysregulation leading to liver fibrosis." Toxicology Letters. 2014;229:S49.
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Dempster-Shafer theory for combining in silico evidence and estimating uncertainty in chemical risk assessment." Computational Toxicology. 2018;6:16-31.
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Conformations and 3D pharmacophore searching." Drug Discovery Today: Technologies. 2010;7(4):e245-e253. Abstract
"CORINA, ROTATE
Computational toxicology approaches at the US Food and Drug Administration." Altern Lab Anim.. 2009;37(5):523-531. Abstract
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Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates." J. Chem. Inf. Model.. 2009;49(11):2588-2605. Abstract
"ADRIANA.Code, SONNIA
Comparison of Methods for Sequential Screening of Large Compound Sets." Combinatorial Chemistry & High Throughput Screening. 2006;9(2):115-122. Abstract
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Combined Use of MC4PC, MDL-QSAR, BioEpisteme, Leadscope PDM, and Derek for Windows Software to Achieve High-Performance, High-Confidence, Mode of Action–Based Predictions of Chemical Carcinogenesis in Rodents." Toxicology Mechanisms and Methods. 2008;18(2-3):189-206. Abstract
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Chemoinformatics: A Textbook. Wiley-VCH; 2003.
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Autocorrelation of molecular electrostatic potential surface properties combined with partial least squares analysis as alternative attractive tool to generate ligand-based 3D-QSARs." Curr. Drug Disc. Tech.. 2005;2:13-21. Abstract
"ADRIANA.Code