Scientific publications
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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, 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." Bioorg. Med. Chem.. 2006;14(14):4923-4932. 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

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

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