Scientific publications using our technology
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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
Gasteiger J, Pärn J, Degen J, et al. "Second-generation de novo design: a view from a medicinal chemist perspective,
." Journal of Computer-Aided Molecular Design. 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,
." Journal of Chemical Information and Modeling. 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
Kornhuber J, Terfloth L, Bleich S, Wiltfang J, Rupprecht R. "Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors,
." European Journal of Medicinal Chemistry. 2009;44(6):2667-2672. Abstract
ADRIANA.Code
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,
." Journal of Medicinal Chemistry. 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,
." Journal of Medicinal Chemistry. 2008;51(2):219-237. Abstract
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,
." Journal of Medicinal Chemistry. 2007;50(7):1698-1702. Abstract
PETRA, AUTOCORR, SONNIA
Moro S, Spalluto G, Cusan C, et al. "The application of a 3D-QSAR (autoMEP/PLS) approach as an efficient pharmacodynamic-driven filtering method for small-sized virtual library: Application to a lead optimization of a human A3 adenosine receptor antagonist,
." Bioorganic & Medicinal Chemistry. 2006;14(14):4923-4932. Abstract
ADRIANA.Code
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,
." Journal of Medicinal Chemistry. 2006;49(7):2241-2252. Abstract
CORINA, PETRA, SURFACE, ARDF, RCODE, SONNIA
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,
." Current Drug Discovery Technologies. 2005;2:13-21. Abstract
ADRIANA.Code
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
Teckentrup A, Briem H, Gasteiger J. "Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits,
." Journal of Chemical Information and Modeling. 2004;44(2):626-634. Abstract
CORINA, ADRIANA.Code, SURFACE, ARC, PETRA, SONNIA
Gasteiger J, Teckentrup A, Terfloth L, Spycher S. "Neural networks as data mining tools in drug design,
." Journal of Physical Organic Chemistry. 2003;16(4):232-245. Abstract
CORINA, PETRA, SONNIA
Gasteiger J. Handbook of Chemoinformatics. From Data to Knowledge,
. Wiley-VCH; 2003.