Scientific publications
Found 13 results

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2015
Yang C, Tarkhov A, Marusczyk J, et al. "New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling." J. Chem. Inf. Model.. 2015;55(3):510-528. Abstract

CSRML

2014
Cherkasov A, Muratov EN, Fourches D, et al. "QSAR Modeling: Where Have You Been? Where Are You Going To?" Journal of Medicinal Chemistry. 2014;57(12):4977-5010. Abstract
2010
Schuster D, Kern L, Hristozov D, et al. "Applications of Integrated Data Mining Methods to Exploring Natural Product Space for Acetylcholinesterase Inhibitors." Comb. Chem. & HTS. 2010;13(1):54-66. Abstract

CORINA, ADRIANA.Code, SONNIA

2009
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

Kornhuber J, Terfloth L, Bleich S, Wiltfang J, Rupprecht R. "Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors." Eur. J. Med. Chem.. 2009;44(6):2667-2672. Abstract

ADRIANA.Code

2008
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

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
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