PyRx- Virtual Screening ToolSargis Dallakyan, Ph.D. - Research Programmer   Prof. Art Olsons Molecular Graphics Lab       ...
Outline●   Introduction and Background●   Recent Survey on Virtual Screening Software●   Briefly about PubChem BioAssay●  ...
http://pyrx.sf.net
Accessible high-throughput virtual screening molecular    docking software for students and educators. Jacob RB, Andersen ...
PubChem BioAssay    NIH > Programs > Molecular Librarieshttp://commonfund.nih.gov/molecularlibraries
How were new medicines discovered?The distribution of new drugs discovered between 1999 and 2008, according to thediscover...
Discovery strategies used to identify first-in-class medicines.AutoDocks role in Developingthe First Clinically-ApprovedHI...
Your Comfort Zone vs Where the       Magic Happens
Questions?
Track 5: NBCR Summer Institute 2012
Track 5: NBCR Summer Institute 2012
Upcoming SlideShare
Loading in …5
×

Track 5: NBCR Summer Institute 2012

520 views
484 views

Published on

PyRx- Virtual Screening Tool

0 Comments
0 Likes
Statistics
Notes
  • Be the first to comment

  • Be the first to like this

No Downloads
Views
Total views
520
On SlideShare
0
From Embeds
0
Number of Embeds
0
Actions
Shares
0
Downloads
3
Comments
0
Likes
0
Embeds 0
No embeds

No notes for slide

Track 5: NBCR Summer Institute 2012

  1. 1. PyRx- Virtual Screening ToolSargis Dallakyan, Ph.D. - Research Programmer Prof. Art Olsons Molecular Graphics Lab Department of Molecular Biology and Automated Molecular Imaging National Resource for Automated Molecular Microscopy
  2. 2. Outline● Introduction and Background● Recent Survey on Virtual Screening Software● Briefly about PubChem BioAssay● How Were New Medicines Discovered?● Hands-on Exercises with PyRx
  3. 3. http://pyrx.sf.net
  4. 4. Accessible high-throughput virtual screening molecular docking software for students and educators. Jacob RB, Andersen T, McDougal OM (2012) Accessible High-Throughput Virtual Screening Molecular Docking Software forStudents and Educators. PLoS Comput Biol 8(5): e1002499. doi:10.1371/journal.pcbi.1002499 http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1002499
  5. 5. PubChem BioAssay NIH > Programs > Molecular Librarieshttp://commonfund.nih.gov/molecularlibraries
  6. 6. How were new medicines discovered?The distribution of new drugs discovered between 1999 and 2008, according to thediscovery strategy.Out of the 259 approvals, there were 75 first-in-class drugs and 164 followers (the rest were imagingagents and the like). 100 of the total were discovered using target-based approaches, 58 throughphenotypic approaches, and 18 through modifying natural substances. http://pipeline.corante.com/archives/2011/07/07/phenotypic_screening_for_the_win.php Nature Reviews Drug Discovery 10, 507-519 (July 2011) | doi:10.1038/nrd3480
  7. 7. Discovery strategies used to identify first-in-class medicines.AutoDocks role in Developingthe First Clinically-ApprovedHIV Integrase InhibitorA computer-assisted drugdesign strategy that wasbased on the crystal structureof the influenza viralneuraminidase led to theidentification of zanamivirhttp://autodock.scripps.edu/news/autodocks-role-in-developing-the-first-clinically-approved-hiv-integrase-inhibitor/
  8. 8. Your Comfort Zone vs Where the Magic Happens
  9. 9. Questions?

×