Skip to Main Content

BioTech 66 | Computational Drug Design and Discovery | 4-Day Hands On Workshop

April 9, 2019 to April 12, 2019

Registration occurs on a first-come, first-served basis. 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 Only: Payment approval and authorization is done through your AO or lab manager. Receiving lab approval does not constitute enrollment. Fellows or those being sponsored by their lab can enroll using this form while waiting for authorization of payment.

Register Now

Contract: SF-182

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.

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

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)

Comprehensive Binder
Contains all notes, protocols, and reference material needed. No additional books are required. 

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% Refund or 100% Full Workshop Credit Available                                   
Written Notification: 14 or more days prior to start of program.
50% Refund or 100% Full Workshop Credit Available                                       
Written Notificaiton: 4 to 13 Days prior to start of program.
0% Refund, 100% Full Workshop Credit Available 
Written Notification:  3 Days or less prior to start of program.                          

All cancellations must be received in writing via email to Ms. Carline Coote at 
Cancellations received after hours are time marked for the following day.
In regards to a full or partial refund or a full workshop credit, you must indicate which option you are selecting at the time of your written cancellation.
All refund payments will be processed by the start of the initial workshop.

Suggested Accommodation:
A special rate is available to all BioTech Workshop attendees. This includes complimentary continental breakfast, guest room Wi-Fi and discounted $15 parking per night. Hotel is within walking distance of the training facility   Reservations can be made online, see below. 

DoubleTree by Hilton Bethesda - Washington DC

Return to BioTech Calendar