Training in Computational Drug Design and Discovery
Dec. 12-15, 2017
National Institutes of Health
9000 Rockville Pike
Building 60, Room 162
Bethesda, MD 20892, USA
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.
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.
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)
Highlights
- Cloud-based, high performance computing platform
- Cloud image freely provided to participants
- Training provided by active NIH researchers
- Cookbook style bound manual for all exercises
- Direct, after training support through exclusive forum membership
- Continuing Educational Credits
For more information and registration, please visit the following page;
