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SOFTWARE:
CHEMICAL COMPUTING GROUP INC. (CCG)
Chemical
Computing Group Inc.
(CCG) offers its chemical computing software MOE (Molecular
Operating Environment) for High Throughput Discovery, Protein Modeling
and 3D Bioinformatics, and Molecular Modeling and Simulation.
High
Throughput Discovery comes with modules for Combinatorial Library
Design, High Throughput Screening Data Management and Data Analysis,
and QSAR:
- QuaSAR-Binary™
for High Throughput Screening Data Analysis using Binary QSAR.
- QuaSAR-ClassifyTM
for predicting compound properties and activities.
- QuaSAR-ClusterTM
for molecular clustering.
- QuaSAR-DescriptorTM
for calculating molecular descriptors and properties.
- QuaSAR-PLSTM
to build Quantitative Structure Activity Relationships.
- QuaSAR-ReagentTM
for designing combinatorial libraries.
For
more information on MOE's High Throughput Discovery click
here.
Protein
Modeling and 3D Bioinformatics for protein modeling offers:
- MOE-Align™
for multiple sequence alignment and simultaneous protein structure
superposition.
- MOE-Consensus™
for rapid identification of structurally conserved cores in protein
families.
- MOE-ContactAnalizer™
for identification of protein stabilizing contacts.
- MOE-Homology™
for 3D protein building based on primary sequence and homologue
collections.
- MOE-ProEval™
for statistical assessments of a protein structure based on the
Brookhaven Protein Data Bank's X-ray structure statistics.
- MOE-SearchPDB™
for protein sequence homologues identification accessing the Brookhaven
Protein Databank.
For
more information on MOE's Protein Modeling and 3D Bioinformatics
click
here.
Molecular
Modeling and Simulations is a collection of programs offering the
following tools:
- Molecular
Builders for the construction of small molecule, carbohydrate,
protein, DNA and crystal structures.
- MOE-Mechanics™
for energy minimization and conformational analysis.
- MOE-Dynamics™
for the study of time evolution of molecular systems.
- MOE-Dock™
for predicting binding conformations of small molecule-receptor
systems.
- MOE-Electrostatics™
for prediction of implicit solvent electrostatic fields.
- MOE-FlexAlign™
for aligning collections of small molecules.
- MOE-Polymer™
for polymer properties predictions.
- MOE-Diffraction™
for X-Ray, Neutron and Electron diffraction simulations.
For
more information on MOE's Molecular Modeling and Simulations click
here.
For
more information on MOE for:
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