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 I display with "Ribbons and Curls" analysis
2) Design a ligand in the pocket
Ligand docking & design aided by "Adjacent surface pocket"
Flexible or rigid docking Color by property...
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Automatic H-bond & bump analysis Superimpose & compare ligands
3) Prescreen the virtual library QSAR, QSPR, ADME / Tox, LogP, pKa, Rule-of-5, etc. screening* Automated conformation searching 'BioMedCAChe only
Can you design novel active ligands this easily? Ask to see < ^ BioCAChe and learn how... Site licenses and s t e r e o s c o p i c d i s p l a y s available To request a d e m o n s t r a t i o n of B i o C A C h e or B i o M e d C A C h e 6.0 (= B i o C A C h e + QSAR) email s a l e s @ C A C h e S o f t w a r e . c o m , call 1 503 746 3602 (USA), or v i s i t www.CA.Che„Soltwarex^
