Fast steps to success... 1) Identify the active site
Identify conserved residues by automatic sequence alignment Locate active sites in homologs by sequence matching Reveal potential binding sites with "Crevice Map" Simplify protein display with "Ribbons and Curls" analysis
2) Design a ligand in the pocket
Ligand docking & design aided by "Adjacent surface pocket"
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Automatic H-bond & bump analysis Superimpose & compare ligands
Flexible or rigid docking Color by property...
3) Prescreen the virtual library gtfte
QSAR, QSPR, ADME / Tox, LogP, pKa, Rule-of-5, etc. screening* Automated conformation searching
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