Fast steps to success...
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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 j and Curls" analysis I 2) Design a ligand in the pocket NEW .-wV'-Γ- 1 FastDock automated docking TM Ligand docking & design aided by "Adjacent surface pocket" Flexible or rigid docking Color by property... Automatic H-bond & bump analysis Superimpose & compare ligands 3) Prescreen the virtual library ΡΠ> £<* Ε***· VpN farm* ttWow a* Graph 1. pKa versus partial charge HEBE QSAR, QSPR, ADME / Tox, LogP, pKa, Rule-of-5, etc. screening* Automated conformation searching 'BioMedCAChe only |»£8» £<* fe^«y**» f sr«** Όέ«***> tt«» 1 2 3 4 S b ? 8 9 10 ill L A «•mg*»* ·*·'· \ ν ~* '- '*' *. % Sheetl/~ l s Omttatmtro» f*»fctm* Pfnytoi* PtwMam Propranolol Raaitiéi** Simvastatin S»*r*ff*t* • Tamwttfita ΤτΗηαΦκ* I . c ] Wtf*Nt* | 293 363 350 389 252 272 331 345 259 347 314 402 418 575 2066*98 371 $21 471681 D U*» 1.670 0S70 2 259 -0 590 2 797 1 123 4 433 4134 S 910 7 02? I" ï " , Ql«Up Cm** 0 0 ο 0 0 0 0 ο 0 0 I [ >• 0 1 2 1 1 2 0 0 0 0 Π a I coum • Q 0 0 1 1 0 1 24 0 2 Η Count 3 2 5 3 1 < 0 0 1 1 i ι • Mam 1 Cfcunt 1 % 2 « 2 3 S 7S 2 1 «» ; fe**«f S • « « « * » • Î 1 1 M »* I* - j! -..-JURT «ία ^jjjj Partial Charge All on your Windows desktop Can you design novel active ligands this easily? Ask to see ^gi* BioCAChe and learn how... cP FUJITSU 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 CAChe Fast steps to success...
Transcript of 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 j and Curls" analysis I
2) Design a ligand in the pocket NEW
.-wV'-Γ-1
FastDock automated
docking
TM
Ligand docking & design aided by "Adjacent surface pocket"
Flexible or rigid docking Color by property...
Automatic H-bond & bump analysis Superimpose & compare ligands
3) Prescreen the virtual library ΡΠ> £<* Ε*** · VpN farm* ttWow a *
Graph 1. pKa versus partial charge
HEBE
QSAR, QSPR, ADME / Tox, LogP, pKa, Rule-of-5, etc. screening*
Automated conformation searching
'BioMedCAChe only
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S»*r*ff*t*
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ΤτΗηαΦκ*
I . c ]
Wtf*Nt* |
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All on your Windows
desktop
Can you design novel active ligands this easily? Ask to see ^gi* BioCAChe and learn how...
cP FUJITSU
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 CAChe
Fast steps to success...
