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ÇÊ »çÀ̾𽺿¡¼­´Â ¼÷¸í¿©´ë ¿©¼ºÁúȯ¿¬±¸¼¾ÅÍ¿Í °øµ¿À¸·Î Schrodinger WorkshopÀ» ¾Æ·¡¿Í °°ÀÌ °³ÃÖÇÕ´Ï´Ù. »ç¿ëÀÚ ¹× °ü½ÉÀÌ ÀÖÀ¸½Å °í°´ ¿©·¯ºÐµéÀÇ ¸¹Àº Âü¼® ¹Ù¶ø´Ï´Ù.
   
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  ÁÖÁ¦ : Advanced technologies in Computer-aided drug discovery
   
 

ÀÏÁ¤:
  09:00 - 09:30 Registration
  09:30 - 10:50 Session 1
  10:50 - 11:00 Break
  11:00 - 11:50 Session 2
  11:50 - 13:20 Lunch
  13:20 - 14:50 Session 3 & 4
  14:50 - 15:00 Break
  15:00 - 16:50 Practice

   
 

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Session 1. Rank-ordered predictions of ligand binding affinities
Application of a wide range of Ligand & Structure-based descriptors to improving the accuracy of predictive models in drug discovery
Related Schrodinger modules: MacroModel, Prime, Liaison, QikProp, Strike
Speaker: Sukjoon Yoon, RCWD, Sookmyung Women¡¯s University

Session 2. Glide docking & Virtual Screening Workflow
Fast and automatic process for screening a large compound library with a hierarchical approach, leveraging three levels of docking accuracy.
Related Schrodinger modules: Glide, python script
Speaker: Huisun Lee, RCWD, Sookmyung Women¡¯s University

Session 3. Induced Fit Docking
Fast and accurate prediction of ligand induced conformational changes in receptor active sites
Related Schrodinger modules: Glide, Prime
Speaker: Huisun Lee, RCWD, Sookmyung Women¡¯s University

Session 4. Quantum polarizable ligand docking (QPLD)
Accurate treatment of electrostatic charges is crucial to the success of any docking algorithm. QPLD combines the power of Glide docking and Ab initio methodology to calculate ligand charges within the protein environment.
Related Schrodinger modules: Glide, Qsite
Speaker: Huisun Lee, RCWD, Sookmyung Women¡¯s University

Session 5. Hands-On practice
Training session to familiarize users with new tools and demonstrate how they can be used in real-world applications.

   

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CombiGlide Focus Library Design using CombiGlide
Epik Accurate enumeration of ligand protonation states in biological conditions
Glide Aapid 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
 
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  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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