Macs in Chemistry

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MOE updated

Chemical Computing Group Inc. (CCG) has just announced the general release of the 2009.10 version of the Molecular Operating Environment (MOE).  The 2009 release contains new technology for:

Visualize molecular systems with ray-traced quality in real time

Create high quality images for posters and presentations

Use multicolored backgrounds, new styles and focal blur effects
Real Time Ray-traced Graphics

Find new scaffolds, link R-groups or grow molecules

Apply synthetic feasibility test

Filter with 2D and 3D constraints (descriptors, fingerprints, pharmacophore)

Scaffold Replacement/Fragment Linking

Deploy MOE functionality with the web SOAP protocol

Integrate MOE into pipeline workflows

Add custom SOAP functionality with SVL programs

MOE/web SOAP Server

Generate conformations from low frequency vibrational mode transitions

Use novel implicit velocity filtering methodology for large systems

Apply to small molecules, macrocycles, or protein loops

LowModeMD Conformational Search

Perform extensive retrosynthetic disconnections

Compare fragments to a starting materials database

Report fraction of molecule reduced to starting materials

Synthetic Score Descriptor

Create antibody models using the MOE/web interface

Select antibody CDR geometry from pre-calculated clusters

Align proteins with enhanced algorithm and interface
Protein/Antibody Modeling
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