숙명여대 여성질환연구센터, 필사이언스 공동 주최

Under the co-sponsorship of Research Center for Women's Diseases and Phil Science

Shrodinger Workshop #1

Advanced technologies in Computer-aided drug discovery

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.