Molecular Operating Environment

MOE (Molecular Operating Environment), Chemical Computing Group Inc., Montreal, Quebec, Canada, http //www.chemcomp.com. 

Implementation into a fully functional molecular modehng package (18), the molecular operating environment ( ) (34). 

Molecular complexity is defined by the number of pharma-cophoric triangles, where compounds with more triangles are more deemed complex. This is done by first identifying the phar-macophoric elements contained within each molecule, and then a triangle is identified by three features and the shortest bond path between each pair of features (Fig. 11.3). There are eight pharmacophoric features used H-bond donor, H-bond acceptor, polar, hydrophobic, pi donor, pi acceptor, pi polar, and pi hydrophobic. The Molecular Operating Environment ( )... 

MOE Molecular Operating Environment is a software system designed specifically for computational chemistry... 

Molecular Operating Environment, Chemical Computing Group, Montreal, 2001. 

MOE (the Molecular Operations Environment) available from Chemical Computing Group, 1010 Sherbrooke St. West, Suite 910, Montreal, Quebec, Canada. 

Molecular Operating Environment (MOE). MOE s pharmacophore modeling module is to generate and use 3D geometric information to search for novel active compounds, particularly when no receptor geometry is available. 

Figure 2.3 shows the effect of applying these CNS leadlike filters to an in-house data set of298 compounds. As the aim was to demonstrate how a conventional lead differs from a CNS lead, aH compounds in the data set were compliant with the leadlike filters specified by Oprea et al. [49]. A univariate analysis was performed with all 2D descriptors available in the Molecular Operating Environment (MOE) program, and the most highly correlated individual descriptors (TPSA, vsa pol, vsa acc) were related to surface polarity. 

Iwaki, T., Shiota, K., Al-Taweel, K., Kohayashi, D., Kobayashi, A., Suzuki, K Yui, T., and Wadano, A. (2008) Inhibition of RuBisCO cloned from Thermosynechococcus vulcanus and expressed in Escherichia coli with compounds predicted by Molecular Operation Environment (MOE). Journal of Bioscience and Bioengineering, 105, 26-33. 

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