Computational methods, including <i>virtual screening</i>, can save valuable time and resources in the drug discovery pipeline. Through careful pre-screening, a large database of commercially-available compounds may be reduced in size, and subsequently enriched for compounds that are compatible with a drug target. Focused, tractable sets of compounds can then be purchased for experimental testing. Many virtual screening software packages, including AutoDock and DOCK, employ empirical and / or physics-based approaches to assess shape and chemical complementarity between each small molecule and the drug target. In general, it is accepted that a consensus of approaches can have a stronger result than using one approach alone.<br/> <br/>Here, we describe the expansion of our virtual screening web portal (DrugDiscovery@TACC). We are working to incorporate a second virtual screening software package (DOCK 6) to work synergistically with the current package (AutoDock Vina) on the portal. We are also working to incorporate new features including the capacity for user-defined compounds libraries, 2D to 3D molecule conversion, filtering based on molecular property, and lead refinement. These features and more are built into a freely-available web portal built upon the Agave Platform (http://agaveapi.co/), which enables seamless interaction between the end user, public and private cloud resources, and the petascale computational resources of the Texas Advanced Computing Center. In the longer term, we plan to integrate DrugDiscovery@TACC into a Texas-based center for oncology research, which will also be supported by medicinal chemists and experimental biologists, to help push lead compounds through the drug discovery pipeline. For more information, visit https://drugdiscovery.tacc.utexas.edu/.

Web portal for structure-based drug discovery: DrugDiscovery@TACC

251st National Meeting (2016)

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