Skip to Main Content

BIOF 066 | Computational Drug Design and Discovery

August 25, 2020 to August 28, 2020


Registration occurs on a first-come, first-served basis. Programs are open to general public. The deadline for registration is one week before the first day of the course.  If you are unable to register before the deadline, please email: or call 301-496-7975 for space availability. 

NIH Fellows or NIH community members being sponsored by their lab and awaiting payment authorization can tentatively hold a seat using the “Reserve A Seat” option. Payments need to be received within 7 business days from date of reservation or before the start of a workshop, whichever comes first. Seat reservations will be cancelled if payment is not received prior to workshop.

Register Now

Reserve a Seat

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.

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.


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

Who should attend

  • Researchers, clinicians, and academics interested in learning the tools to computationally design, screen and validate drugs
  • Program administrators who are interested in getting a firsthand experience on the concepts and methods used for open source structure and ligand based drug designing

Tools/Skills to be Taught (tentative)

  1. Ligand preparation : OpenBabel
  2. Target preparation: Chimera
  3. Databases: ZINC, PubChem, ChemSpider, ChEMBL, DrugBank, Binding DB
  4. Docking: AutoDockTools
  5. Visualization: Chimera, PyMOL
  6. Structure based virtual screening: AutoDock, Dock
  7. Ligand drawing & visualization : Chemdraw, Chemsketch
  8. Compound library : ChemT (or DRUGSTER or FSees)
  9. Descriptors : Mold2
  10. QSAR : Open3DQSAR (or TEST or Coral)
  11. Pharmacophore exploration : Open3DQSAR (or DRUGON or pharmacophore)
  12. Ligand alignment : LIGSIFT
  13. Ligand based virtual screening: LIGSIFT (or MOLA or lisica)
  14. ADMET, Toxicity estimation : Toxtree (or DataWarrior)

Training Rate
Discounted Training Rates
$1,075.00 - NIH Community (Trainees, Employees, Contractors, Volunteers, etc.)
$1,195.00 - Academia, US Government, US Military

Technology Fee

Although no grades are given for BioTech Courses, each participant will receive Continuing Education Units (CEUs) based on the number of contact hours. Upon completion of this 4-day program, each participant will receive 2.8 CEUs. Upon completion of each workshop, a certificate is issued.

Refund Policy
100% tuition refund for registrations cancelled 14 or more calendar days prior to the start of the workshop.
50% tuition refund for registrations cancelled between 4 to 13 calendar days prior to the start of the workshop.
No refund will be issued for registrations cancelled 3 calendar days or less prior to the start of the workshop.

All cancellations must be received in writing via email to Ms. Carline Coote at
Cancellations received after 4:00 pm (ET) on business days or received on non-business days are time marked for the following business day. 
All refund payments will be processed by the start of the initial workshop.


Return to Workshops & Conferences Calendar