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    Education: Training in Computational Drug Design and Discovery at NIH
    Submitted by Vijayaraj Nagarajan; posted on Wednesday, November 08, 2017

    December 12-15, 2017
    National Institutes of Health
    9000 Rockville Pike
    Bethesda, MD, USA


    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.


    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.

    Hands-on Skills/Tools Taught:
    • 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)

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