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  ÀϽà : 2006³â 5¿ù 26ÀÏ (±Ý) 09:00 - 13:00
   
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³»¿ë : Structure-based and Ligand-based Drug DesignÀ» À§ÇÑ
         Schrodinger Á¦Ç° ¼Ò°³

  • Glide docking
  • Induced Fit Docking
  • QM-polarized ligand docking
  • MacroModel
  • Prime homology modeling
  • Ligand preparation using LigPrep and Epik
  • Phase pharmacophore modeling and 3D QSAR
  • Maestro demonstration
  • Discussion
   
 

¹ßÇ¥ÀÚ ¹× ¾à·Â :

Mee Shelley
Senior Applications Scientist, Schrodinger

Joined Schrodinger in January 2001
Visiting Assistant Professor, Miami University
NSERC International Fellowship, University of British Columbia
Postdoctoral Research, University of Pennsylvania
Ph.D. UCLA
B.S. Seoul National University

John Shelley
Schrodinger Fellow

Joined Schrodinger in October 2000
Research Scientist, Procter & Gamble
NSERC Postdoctoral Research Fellowship, University of British Columbia
Ph.D. University of Pennsylvania
MSc. and B.S. University of Waterloo

   
  ±âŸ : 12:00 -13:00 Á¡½É ½Ä»ç ¹× Discussion
 

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CombiGlide Focus Library Design using CombiGlide
Epik Accurate Enumeration of Ligand Protonation States in Biological Conditions
Glide Rapid Ligand-Receptor Docking
Induced Fit Glide + Prime
Jaguar High-Performance ab initio Quantum Mechanics Application
Liaison Predicts Binding Affinity
LigPrep 2D to 3D conversion program that can prepare ligand libraries for further computational analyses
Maestro Graphical user interface for all of Schrodinger's computational programs
MacroModel Molecular Modeling
Phase Ligand-based pharmacophore modeling
Prime Protein structure prediction package
QikProp ADME properties prediction of drug candidates
QSite Study reaction mechanisms within a protein active site
Strike Chemically aware statistical package for examining structure-property relationships
 
  °¡Àå °ü½ÉÀÌ ÀÖ´Â ºÐ¾ß´Â ¹«¾ùÀԴϱî?
  Molecular simulation - Molecular dynamcis simulation
Molecular simulation - Monte Carlo simulation
Protein homology modeling
Docking and scoring
QSAR
Chemical similarity search
Pharmacophore analysis
Free energy calculation
Quantum calculation
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