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Track 5: NBCR Summer Institute 2012


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PyRx- Virtual Screening Tool

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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
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  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
  5. 5. PubChem BioAssay NIH > Programs > Molecular Libraries
  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. 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 zanamivir
  8. 8. Your Comfort Zone vs Where the Magic Happens
  9. 9. Questions?