Bioinformatics.org
[OMICtools]
[Repositive.io]
Not logged in
  • Log in
  • Bioinformatics.org
    Membership (40381+) Group hosting [?] Wiki
    Franklin Award
    Sponsorships

    Careers
    About bioinformatics
    Bioinformatics training
    Bioinformatics jobs

    Research
    All information groups
    Online databases Online analysis tools Online education tools More tools

    Development
    All software groups
    FTP repository
    SVN & CVS repositories [?]
    Mailing lists

    Forums
    News & Commentary
  • Submit
  • Archives
  • Subscribe

  • Jobs Forum
    (Career Center)
  • Submit
  • Archives
  • Subscribe
  • News & Commentary - Message forums

    Education: Training in Computational Drug Design and Discovery @ NIH
    Submitted by Vijayaraj Nagarajan; posted on Friday, April 27, 2018

    May 22-25, 2018
    National Institutes of Health
    9000 Rockville Pike
    Building 60, Room 162
    Bethesda, MD 20892, USA
    events.r20.constantcontact.com/regi[...]7f27c

    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.

    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.

    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)

    Expanded view | Monitor forum | Save place

    Start a new thread:
    You have to be logged in to post a reply.

     

    Copyright © 2018 · Scilico, LLC