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