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[资源] 【原创】Release of the first full release of AutoDock Vina 1.0!!!

Dear AutoDock users and others interested in receptor-ligand docking and virtual screening,

Today we have concluded our beta test of  AutoDock Vina and are announcing the first full release of AutoDock Vina 1.0AutoDock Vina, a new docking code developed by Oleg Trott in my lab. AutoDock Vina uses the same format for the ligand and receptor files as AutoDock4, which can be prepared by AutoDock Tools, however its input is much simpler, and there is no need to run AutoGrid before runing the docking.  The scoring and optimization procedures in AutoDock Vina are quite different than those in AutoDock4.A paper announcing and describing AutoDock Vina is now published online by the Journal of Computational Chemistry.  http://www3.interscience.wiley.com/journal/122439542/abstractIn the paper we compare its performance relative to AutoDock4. We have found AutoDock Vina is considerably faster than AutoDock4, with comparable or better  docked structures for many complexes.AutoDock Vina 1.0  is distributed as binary executables for Linux and Windows and Mac platforms.  It can be downloaded from http://vina.scripps.edu or via links from http://autodock.scripps.eduChanges from the previous beta version can be found at http://vina.scripps.edu/changes

Thanks,Art Olson

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Arthur J. Olson, Ph.D.ProfessorDepartment of Molecular Biology
The Scripps Research InstituteLa Jolla, CA 92037tel. (858) 784-9702 fax. (858) 784-2860 http://www.scripps.edu/pub/olson-web

从1.0 Beta 04 -> 1.0 的区别:
* Support for earlier versions of Linux added, such as Debian 4.0
* Friendlier and more specific error messages for PDBQT syntax errors
* "all" parameter is now called "out" and is always enabled. Individual  binding modes are no longer written separately. If needed, the multimodel output can be split into individual models using a separate program called "vina_split", included in the distribution
* The default "num_modes" value changed to 9.

[ Last edited by lei0736 on 2009-11-24 at 21:16 ]

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