Post Description

CHEMICAL COMPUTING GROUP MOE 2009.10 MULTIPLATFORM ISO | 619 MB

Molecular Operating Environment: Real Time Ray-traced Graphics, Scaffold Replacement/Fragment Linking
MOE/web SOAP Server, LowModeMD Conformational Search, Synthetic Score Descriptor, Protein/Antibody Modeling.

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Real Time Ray-traced Graphics
. 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
Samples available in MOE Image Gallery

Scaffold Replacement/Fragment Linking
. Find new scaffolds, link R-groups or grow molecules
. Apply synthetic feasibility test
. Filter with 2D and 3D constraints (descriptors, fingerprints, pharmacophore)

MOE/web SOAP Server
. Deploy MOE functionality with the web SOAP protocol
. Integrate MOE into pipeline workflows
. Add custom SOAP functionality with SVL programs

LowModeMD Conformational Search
. 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

Synthetic Score Descriptor
. Perform extensive retrosynthetic disconnections
. Compare fragments to a starting materials database
. Report fraction of molecule reduced to starting materials

Protein/Antibody Modeling
. Create antibody models using the MOE/web interface
. Select antibody CDR geometry from pre-calculated clusters
. Align proteins with enhanced algorithm and interface

Operating Systems
* Windows 2000/XP/Vista/Windows 7