Scientific publications
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I
Briggs K, Cases M, Heard DJ, et al. "Inroads to Predict in Vivo Toxicology-An Introduction to the eTOX Project." Int. J. Mol. Sci.. 2012;13(3). Abstract
Richarz A-N, Enoch S, Hewitt M, et al. "In silico workflows for toxicity prediction implemented into KNIME." Toxicology Letters. 2013;221:S81.
Renner S, Schwab CH, Gasteiger J, Schneider G. "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

Kornhuber J, Tripal P, Reichel M, et al. "Identification of New Functional Inhibitors of Acid Sphingomyelinase Using a Structure−Property−Activity Relation Model." J. Med. Chem.. 2008;51(2):219-237. Abstract
H
Gasteiger J. Handbook of Chemoinformatics. From Data to Knowledge. Wiley-VCH; 2003.
E
Michielan L, Stephanie F, Terfloth L, et al. "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

Benigni R, NETZEVA TATIANAI, BENFENATI EMILIO, et al. "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.
Benigni R, Laura Battistelli C, BOSSA CECILIA, et al. "Evaluation of the applicability of existing (Q)SAR models for predicting the genotoxicity of pesticides and similarity analysis related with genotoxicity of pesticides for facilitating of grouping and read across." EFSA Supporting Publications. 2019;(378).
Cases M, Briggs K, Steger-Hartmann T, et al. "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

Kastenmueller G, Gasteiger J, Mewes H-W. "An environmental perspective on large-scale genome clustering based on metabolic capabilities." Bioinformatics. 2008;24:i56-62. Abstract

BioPath

Reitz M, Sacher O, Tarkhov A, Trümbach D, Gasteiger J. "Enabling the exploration of biochemical pathways." Organic & Biomolecular Chemistry. 2004;2(22):3226-3237.

BioPath

D
Yang C, Ambrosio M, Arvidson K, et al. "Development of new COSMOS oRepeatDose and non-cancer Threshold of Toxicological Concern (TTC) databases to support alternative testing methods for cosmetics related chemicals." Toxicology Letters. 2013;221:S80.
Anzali S, Berthold MR, Fioravanzo E, et al. "Development of computational models for the risk assessment of cosmetic ingredients." IFSCC Magazine. 2012;15:249-255. Abstract
Wagner S, Hofmann A, Siedle B, Terfloth L, Merfort I, Gasteiger J. "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

Vitcheva V, Sharif MA, Tsakovska I, et al. "Description of the MoA/AOP linked with PPARgamma receptor dysregulation leading to liver fibrosis." Toxicology Letters. 2014;229:S49.
Rathman JF, Yang C, Zhou H. "Dempster-Shafer theory for combining in silico evidence and estimating uncertainty in chemical risk assessment." Computational Toxicology. 2018;6:16-31.
C
Schwab CH. "Conformations and 3D pharmacophore searching." Drug Discovery Today: Technologies. 2010;7(4):e245-e253. Abstract

CORINA, ROTATE

Yang C, Valerio, Luis G. J, Arvidson KB. "Computational toxicology approaches at the US Food and Drug Administration." Altern Lab Anim.. 2009;37(5):523-531. Abstract
Michielan L, Terfloth L, Gasteiger J, Moro S. "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

Blower P, Cross K, Eichler G, Myatt G, Weinstein J, Yang C. "Comparison of Methods for Sequential Screening of Large Compound Sets." Combinatorial Chemistry & High Throughput Screening. 2006;9(2):115-122. Abstract
Liu M, Bienfait B, Sacher O, et al. "Combining Chemoinformatics with Bioinformatics: In Silico Prediction of Bacterial Flavor-Forming Pathways by a Chemical Systems Biology Approach “Reverse Pathway Engineering”." PLoS ONE. 2014;9(1):e84769. Abstract

BioPath

Matthews EJ, Kruhlak NL, Benz DR, Contrera JF, Marchant CA, Yang C. "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
Gasteiger J, Engel T. Chemoinformatics: A Textbook. Wiley-VCH; 2003.
A
Moro S, Bacilieri M, Cacciari B, Spalluto G. "Autocorrelation of Molecular Electrostatic Potential Surface Properties Combined with Partial Least Squares Analysis as New Strategy for the Prediction of the Activity of Human A3 Adenosine Receptor Antagonists." J. Med. Chem.. 2005;48:5698-5704. Abstract

ADRIANA.Code

Moro S, Bacilieri M, Ferrari C, Spalluto G. "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