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New AutoDock "pdbqt" format files available for ZINC

Mon, 12/12/2011 - 15:37 — John Irwin

New ZINC database files in AutoDock "pdbqt" format are available at http://zinc.docking.org/pdbqt/. They have been tested with both AutoDock and the new AutoDock Vina. They are used in the Global Online Fight Against Malaria project and the FightAIDS@Home project on IBM's World Community Grid, but you can use them for any project you like.

Thanks to Stefano Forli, Ph.D., for preparing these pdbqt files! And thanks to Alex L. Perryman, Ph.D., for testing these files and sharing them with us!

Stefano and Alex are both members of Professor Art Olson's lab at The Scripps Research Institute in La Jolla, CA.

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Wed, 12/21/2011 - 13:19 — John Irwin

Please direct requests to the creators

We post pdbqt subsets as they are delivered to us. Please contact the creators for further information/requests, http://zinc.docking.org/pdbqt/README

Wed, 12/21/2011 - 11:44 — Anonymous

Will they be filtered?

Hi John,

Will the PDBQT files be available for download by physical properties (e.g. "clean leads" etc.)?

Thanks!

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