DOCK 3.6: Difference between revisions
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* [[INDOCK_for_DOCK_3.6]] | * [[INDOCK_for_DOCK_3.6]] | ||
DOCK 3.6 is the current version of the [[DOCK 3]] series of docking programs used and developed in the [[Shoichet | DOCK 3.6 is the current version of the [[DOCK 3]] series of docking programs used and developed in the [[Shoichet Lab]]. DOCK 3.6 is the engine used by [[DOCK Blaster]]. A sample [[INDOCK for DOCK 3.6]] is available. | ||
= Release Date = | = Release Date = | ||
Revision as of 18:06, 22 December 2011
DOCK 3.5.54 is a version of UCSF DOCK 3 that was used, developed and maintained by the Shoichet Lab from 1998 to May 2010. All docking papers from the Shoichet Lab during that time used this program. It was also used by DOCK Blaster until May 2010.
DOCK 3.5.54 was superseded by DOCK 3.6 in May 2010. DOCK 3.5.54 is no longer available.
- Original documentation as File:Dock3 5refman.pdf
List of publications using DOCK 3.5.54
DOCK 3.6 is the current version of the DOCK 3 series of docking programs used and developed in the Shoichet Lab. DOCK 3.6 is the engine used by DOCK Blaster. A sample INDOCK for DOCK 3.6 is available.
Release Date
DOCK 3.6 was released on April 31, 2010.
Contributors
- Michael Mysinger - innovations in the calculation of ligand desolvation, as described in Mysinger MM, Shoichet BK, Rapid context-dependent ligand desolvation in molecular docking, J Chem Inf Model. 2010 Sep 27;50(9):1561-73
- Michael Carchia - code optimizations
- Ryan Coleman - internal code cleanup (see below)
- Niu Huang & lab - ligand clustering code (see below)
- Ryan Coleman & Kim Sharp - Qnifft DOCK 3.6 conversion replacement for delphi
Ligand Desolvation
- Improved calculation of ligand desolvation, as described in Mysinger MM, Shoichet BK, Rapid context-dependent ligand desolvation in molecular docking, J Chem Inf Model. 2010 Sep 27;50(9):1561-73
Optimizations
- Speed up of 300 to 500% depending on platform and case by Michael Carchia.
- First version of DOCK 3 series to use 64-bit and 32-bit versions
Clean up
- Fast out-of-bound checking, by Ryan Coleman
- Internal clash checking inside DOCK, by Ryan Coleman
Ligand Clustering
- Replacement for Single Mode
- Contributed by Niu Huang's lab.
- See Dock Ligand Clustering page for more information
Qnifft
- Replacement for Delphi, still Poisson Boltzmann electrostatics
- Contributed by Kim Sharp & Ryan Coleman
- See Qnifft DOCK 3.6 conversion page for more information.
- Please cite http://10.0.3.234/bip.360360210 and http://dx.doi.org/10.1016/S0006-3495(98)77566-6