LiS services
7
Computational Molecular Science Gerald Lushington Lushington in Silico Consulting http://geraldlushington.com
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This is an old presentation that I've used in the past to promote molecular modeling and chemical informatics services associated with Lushington in Silico. I'm using it as a placeholder and will replace this with more up-to-date informatics.
Transcript of LiS services
Computational Molecular Science
Gerald Lushington
Lushington in SilicoConsulting
http://geraldlushington.com
Standard Drug Design Services
• Receptor-based Design
• QSAR
• Similarity
• Diversity
– molecular docking– pharmacophore search
– property-based– CoMFA / CoMSIA– hybrids
– structural alignment– fingerprints
– property-based– fingerprints
Receptor Specific Affinity (COMBINE)
• Exploits receptor-based design + QSAR• Substantial improvement over docking• Detailed pharmacophore insight
R (12.0 Å)
Vi , Ei
Structural Biology
• Protein structure prediction
• Intuit molecular properties based on this structure
– Comparative Modeling– MD
Relationships:•
• Consultation• Collaboration
lushington_insilico (ampersand) yahoo.com for more detailed discussion
More information:
http://geraldlushington.comhttp://glushington.webs.com
Other areas of focus:
Data miningTechnical writing / proofreadingGraphics
