Chemical Computing Group

MOE can assist in the study, visualization and identification of active sites 

IV Review MOE integrates under one platform tool sets for the study of macromolecules and the design of promising inhibitors using combinatorial chemistry and receptor-ligand information with ADME and QSAR models. The MOE 

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Product Summaries Cheminnovation Software, Inc provides software for chemistry graphics, molecular modeling, chemical nomenclature, and chemical and biological information management through the Internet. Products include  

Manages reaction schemes and batches. Tracks reactants, products, conditions and reaction progress. Searches reactants and products structures or properties. Provides links to lab notebooks, compound databases, and reagent inventory. 

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Contact information Chemical Computing Group Inc. 1010 Sherbrooke Street, Suite 910 Montreal, Quebec, Canada H3A 2R7 (514) 393-1055 http //www.chemcomp.com/ info chemcomp.com... 

Statistical methods can also be utilized to form probability models or to estimate the likelihood of particular descriptors forming the known classes. Chemical Computing Group Inc. has recently developed a new technology. 

Another family of fingerprints available are the MOE pharmacophore fingerprints accessible through software from the Chemical Computing group [51]. In this system, the atoms are generalized into a smaller vocabulary of pharmacophore features, after which the fingerprint is constructed based on connected paths. 

Chemical Computing Group M, Quebec, Canada (2005) www.chemcomp.com... 

For example, the descriptor set used in MOE, distributed by Chemical Computing Group, 125 University St., Suite 1600, Montreal, Quebec, Canada H3B 3x3, www.chemcomp.com. 

Binary-QSAR. Chemical Computing Group, Montreal, Canada, 1998. 

QSAR models created with SVMs are best utilized in Binary QSAR applications to determine if compounds are bioactive for the system of interest as is the case with high throughput screening. The Binary QSAR method of Binary-QuaSAR (7,41) of the Chemical Computing Group, Inc., is the best example of a Binary QSAR application, and is provided with the software suite MOE (28). 

Paul Labute Chemical Computing Group Inc., Montreal, Quebec, Canada Roger Lahana Synt em, Nimes, France... 

Sabine Schefzick Discovery Technologies, Pfizer Global Research and Development, Ann Arbor, Michigan, USA Dora Schnur Computer Aided Drug Design, Pharmaceutical Research Institute, Bristol-Myers Squibb Company, Princeton, New Jersey, USA Suzanne K. Schreyer Chemical Computing Group Inc., Montreal, Quebec, Canada... 

MOE/QuaSAR Chemical Computing Group Inc. www.chemcomp.com/fdept/prodinfo.htm 2D (physical properties, subdivided surface areas, atom and bond counts, connectivity indices, adjacency and distance matrix descriptors, pharmacophore feature, partial charge descriptors), and 3D descriptors... 

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