News Archive – Page 11

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.

January 1, 2008

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.

An environmental perspective on large-scale genome clustering based on metabolic capabilities.

January 1, 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.

Chemical Computing Group and Molecular Networks Announce the Integration of CORINA into MOE

October 8, 2007

MONTREAL, Canada and ERLANGEN, Germany, October 8, 2007 – Chemical Computing Group Inc. (CCG) and Molecular Networks GmbH today announce the integration of CORINA, Molecular

BioSolveIT and Molecular Networks Announce Collaboration for Joint Marketing on the North American Market

August 2, 2007

St. Augustin and Erlangen, Germany, August 2, 2007 – BioSolveIT GmbH and Molecular Networks GmbH today announced that they are intensifying their collaboration and marketing

Structure and reaction based evaluation of synthetic accessibility.

July 1, 2007

Boda K, Seidel T, Gasteiger J. “Structure and reaction based evaluation of synthetic accessibility.” Journal of Computer-Aided Molecular Design. 2007;21(6):311-325.

Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates.

July 1, 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.

Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein.

April 1, 2007

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.

The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens.

March 1, 2007

Benigni R, Netzeva T, Benfenati E, et al. “The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens.” Journal of Environmental Science and Health, Part C. 2007;25(1):53-97.

Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors.

November 1, 2006

Renner S, Schwab CH, Gasteiger J, Schneider G. “Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors.” Journal of Chemical Information and Modeling. 2006;46(6):2324-2332.

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.

July 1, 2006

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.