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AutoDock's role in Developing the First Clinically-Approved HIV Integrase Inhibitor
Prof. J. Andrew McCammon and his colleagues used AutoDock and the Relaxed Complex Method to discover discover novel modes of inhibition of HIV integrase. Researchers at Merck Pharmaceutical Company have used McCammon's work to design new drugs that target integrase, which lead in October 2007 to the first clinically-approved HIV Integrase inhibitor: Isentress™ (raltegravir).
AutoDock 4 will be distributed under the Gnu GPL
A message from Prof. Arthur J. Olson.
Successfully Docking to Proteins with Metal Ions
Many enzyme targets have metal ions in their active sites that play key roles in substrate binding and catalysis. A recent paper in Proteins investigated how AutoDock performed in docking to a variety of adenylyl cyclase toxins, with Mg2+ and Zn2+ ions in their active sites. Getting the right protonation state on the ligands and the right charges on the metal are key to success.
AutoDock is the most cited docking software
A recent publication in Proteins compared the number of citations of 22 different docking programs using the ISI Web of Science; AutoDock was the most cited, and its share of the top 5 docking programs' citations has increased over the period from 2001 to 2005, from 36% to 48%.
AutoDock 4 Powers FightAIDS@Home
AutoDock 4 has now been used since November 2005 on the World Community Grid to perform quadrillions of energy evaluations in the search for novel HIV protease inhibitors.
FightAIDS@Home and World Community Grid
FightAIDS@Home and World Community Grid
AutoDock Vina 1.0 released!