Sentence examples for using the moe software from inspiring English sources

MACCS key fingerprints were generated for the SB compounds using the MOE software package (CCG, Inc .. Cluster composition was then also calculated using the Fingerprint Cluster method in MOE with a 0.85 similarity threshold and Tanimoto similarity metric.

Low energy 3D structures of the thirteen isolated compounds were generated using the MOE software package [52] and the Merck molecular forecefiled [53] and saved in mol2 format.

Chemical structures were standardized using the MOE software package with the options on: (a) disconnect group/metals in simple salts, (b) keep only largest molecular fragments, (c) deprotonate strong acids, (d) protonate strong bases and (e) replace coordinates with a generated 2D depiction [50].

The yeast homology model was built using the MOE software (Chemical Computing Group).

The compound libraries were converted into three-dimensional structures using the MOE software package (version 2010.10, Chemical Computing Group, Montreal, Canada).

In the Schmuker and Schneider (2007) approach, a set of 184 physicochemical descriptors is calculated using the MOE software (Chemical Computing Group).

Compounds that scored well with STAT1 were eliminated, and the remaining ones were clustered using the MOE (Molecular Operating Environment) program and visually examined using the UCSF Chimera ViewDock function.

All 3D molecular structures of the compounds were generated using the graphical user interface (GUI) of the MOE software [16] running on a Linux workstation with a 3.5 GHz Intel Core2 Duo processor, and energy minimization was subsequently carried out using the AM1 semiempirical approach implemented in MOPAC24 [17] until a gradient of 0.001 kcal/mol was reached.

Primary conformers were identified by a standard conformational search using the MMFF94 molecular mechanics force field in the MOE software package.

Chemical structure of rivaroxaban was drawn in the MOE software whereas the crystal structure of BSA PDBB ID 4OR0) was imported from Protein Data Bank (http://www.rcsb.org).

Here, we combine our CB2R receptor model with 3D-QSAR data [2] to support molecular docking studies employing the MOE software (Version 2012.12 Chemical Computing Group Inc. Montreal. http://www.chemcomp.com).