Fast steps to success... - C&EN Global Enterprise (ACS Publications)

Fast steps to success... 1) Identify the active site

Identify conserved residues by automatic sequence alignment

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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

FREE Seminars: Structure Guided Drug Discovery with Molecular Modeling CA, PA, NJ, MA Aug 4-8,2003

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i\ Ligand docking & design aided by "Adjacent surface pocket"

Automatic H-bond & bump analysis Superimpose & compare ligands

Flexible or rigid docking Color by property...

3) Prescreen the virtual library « \Mmmmm^i i r r r n i — QSAR, QSPR, ADME / Tox, LogP, pKa, Rule-of-5, etc. screening* Automated conformation searching

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Can you design novel active ligands this easily? Ask to see ^g& BioCAChe and learn how...

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Site licenses and stereoscopic displays available To request a demonstration of BioCAChe or BioMedCAChe 6.0 (= BioCAChe + QSAR) email [email protected], call 1 503 746 3602 (USA), or visit www.CACheSoftware.com/bio www.CACheSoftware.com/sem

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