News:Training in Computational Drug Design and Discovery @NIH
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Computational Drug Design and Discovery

Training in Computational Drug Design and Discovery @NIH

August 25-28, 2020


where?

National Institutes of Health(ONLINE)

9000 Rockville Pike

Building 60, Room 162

Bethesda, MD 20892, USA


Background

Computational drug design and discovery has been a challenging task due to limitations in available computing resources. Public cloud computing facilities have dramatically changed this scenario, by bringing the most powerful computing systems within a click away, with unprecedented low cost options.

Simultaneous access to two screens is highly recommended for adequate learning experience. Examples include two laptops, one computer with two screens, one laptop and one tablet, etc.

Objectives

This hands-on training will introduce researchers to the concepts, methods and tools for structure and ligand based computational drug designing and discovery using the open source tools and the cloud computing facilities.

Highlights

  • Cloud-based, high performance computing platform
  • Training provided by active NIH researchers
  • Cookbook style bound manual for all exercises
  • Continuing Education Credits

Tools/Skills to be Taught (tentative)

  • Ligand preparation : OpenBabel
  • Target preparation: Chimera
  • Databases: ZINC, PubChem, ChemSpider, ChEMBL, DrugBank, Binding DB
  • Docking: AutoDockTools
  • Visualization: Chimera, PyMOL
  • Structure based virtual screening: AutoDock, Dock
  • Ligand drawing & visualization : Chemdraw, Chemsketch
  • Compound library : ChemT (or DRUGSTER or FSees)
  • Descriptors : Mold2
  • QSAR : Open3DQSAR (or TEST or Coral)
  • Pharmacophore exploration : Open3DQSAR (or DRUGON or pharmacophore)
  • Ligand alignment : LIGSIFT
  • Ligand based virtual screening: LIGSIFT (or MOLA or lisica)
  • ADMET, Toxicity estimation : Toxtree (or DataWarrior)

For more information and registration, please visit the following page; Information and Registration

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