Scientific publications using our technology
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"Conformations and 3D pharmacophore searching." Drug Discovery Today: Technologies. 2010;7(4):e245-e253. Abstract
CORINA, ROTATE
"Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods." J. Chem. Inf. Model.. 2010;50(6):1089-1100.
BioPath, SONNIA
"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
"Second-generation de novo design: a view from a medicinal chemist perspective." J. Comput. Aided Mol. Des.. 2009;23(8):593-602. Abstract
SYLVIA
"Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases." J. Chem. Inf. Model.. 2009;49:1525-1534. Abstract
BioPath
"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
"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
"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
"An environmental perspective on large-scale genome clustering based on metabolic capabilities." Bioinformatics. 2008;24:i56-62. Abstract
BioPath
"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
"Identification of New Functional Inhibitors of Acid Sphingomyelinase Using a Structure−Property−Activity Relation Model." J. Med. Chem.. 2008;51(2):219-237. Abstract
"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
"Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein." J. Med. Chem.. 2007;50(7):1698-1702. Abstract
PETRA, AUTOCORR, SONNIA
"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
"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." Bioorg. Med. Chem.. 2006;14(14):4923-4932. Abstract
ADRIANA.Code
"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
"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
"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
"Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits." J. Chem. Inf. Model.. 2004;44(2):626-634. Abstract
CORINA, ADRIANA.Code, SURFACE, ARC, PETRA, SONNIA
"Neural networks as data mining tools in drug design." J. Phys. Org. Chem.. 2003;16(4):232-245. Abstract
CORINA, PETRA, SONNIA
Chemoinformatics: A Textbook. Wiley-VCH; 2003.
Handbook of Chemoinformatics. From Data to Knowledge. Wiley-VCH; 2003.