Embed Size (px)
DESCRIPTION
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.
Citation preview
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
