Scientific publications using our technology

Found 14 results

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2010
Hu X, Yan A, Tan T, Sacher O, Gasteiger J. "Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods." J. Chem. Inf. Model.. 2010;50(6):1089-1100.

BioPath, SONNIA

2009
Zaliani A, Boda K, Seidel T, et al. "Second-generation de novo design: a view from a medicinal chemist perspective." J. Comput. Aided Mol. Des.. 2009;23(8):593-602. Abstract

SYLVIA

Sacher O, Reitz M, Gasteiger J. "Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases." J. Chem. Inf. Model.. 2009;49:1525-1534. Abstract

BioPath

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

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

2008
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

Wagner S, Arce R, Murillo R, Terfloth L, Gasteiger J, Merfort I. "Neural Networks as Valuable Tools To Differentiate between Sesquiterpene Lactones’ Inhibitory Activity on Serotonin Release and on NF-κB." J. Med. Chem.. 2008;51(5):1324-1332. Abstract

CORINA, ADRIANA.Code, SONNIA

2007
Terfloth L, Bienfait B, Gasteiger J. "Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates." J. Chem. Inf. Model.. 2007;47(4):1688-1701. Abstract

isoCYP

Kaiser D, Terfloth L, Kopp S, et al. "Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein." J. Med. Chem.. 2007;50(7):1698-1702. Abstract

PETRA, AUTOCORR, SONNIA

2006
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

2005
Da Costa FB, Terfloth L, Gasteiger J. "Sesquiterpene lactone-based classification of three Asteraceae tribes: a study based on self-organizing neural networks applied to chemosystematics." Phytochemistry. 2005;66(3):345-353. Abstract

CORINA, ADRIANA.Code, SONNIA

2003
Gasteiger J, Teckentrup A, Terfloth L, Spycher S. "Neural networks as data mining tools in drug design." J. Phys. Org. Chem.. 2003;16(4):232-245. Abstract

CORINA, PETRA, SONNIA

Gasteiger J, Engel T. Chemoinformatics: A Textbook. Wiley-VCH; 2003.
Gasteiger J. Handbook of Chemoinformatics. From Data to Knowledge. Wiley-VCH; 2003.