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내용 :
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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