PyRx- Virtual Screening Tool

1. PyRx- Virtual Screening Tool
Sargis Dallakyan, Ph.D. - Research Programmer
Prof. Art Olson's Molecular Graphics Lab
Department of Molecular Biology
and
Automated Molecular Imaging
National Resource for Automated Molecular
Microscopy

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. http://pyrx.sf.net

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 for
Students 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. PubChem BioAssay
NIH > Programs > Molecular Libraries
http://commonfund.nih.gov/molecularlibraries

8. How were new medicines discovered?
The distribution of new drugs discovered between 1999 and 2008, according to the
discovery strategy.
Out of the 259 approvals, there were 75 first-in-class drugs and 164 followers (the rest were imaging
agents and the like). 100 of the total were discovered using target-based approaches, 58 through
phenotypic 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

9. Discovery strategies used to identify first-in-class medicines.
AutoDock's role in Developing
the First Clinically-Approved
HIV Integrase Inhibitor
A computer-assisted drug
design strategy that was
based on the crystal structure
of the influenza viral
neuraminidase led to the
identification of zanamivir
http://autodock.scripps.edu/news/autodocks-role-in-developing-the-first-clinically-approved-hiv-integrase-inhibitor/

10. Your Comfort Zone vs Where the
Magic Happens

11. Questions?