گروه خدمات فنی مهندسی رهگشافن

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

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 (deors, 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
Deor
• 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
* Linux
* Mac OS X
* Sun Solaris 10 (Minimum
Solaris 8)
* Silicon Graphics Irix 6.5