Difference between revisions of "HowTo:autodock"
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| − | == | + | == Features == |
| − | + | AutoDock actually consists of three separate programs: | |
| + | * AutoDock performs the docking of the ligand to a set of grids describing the target protein | ||
| + | * AutoGrid pre-calculates these grids | ||
| + | * AutoTors sets up which bonds will be treated as rotatable in the ligand. | ||
| + | AutoDock has been widely used and there are many examples of its successful application in the literature (see References). It is very fast, provides high quality predictions of ligand conformations, and good correlations between predicted inhibition constants and experimental ones. For a more complete list, see the official AutoDock homepage and click on "capabilities". | ||
| − | + | == Location of the program and setup == | |
| − | + | The present version of AutoDock is 4.2.5, which is the latest as of early 2014. | |
| − | + | ||
| − | + | Before you can access AutoDock, you need to [http://www.hpcvl.org/sites/default/files/hpvcl_autodock_license.pdf read our license agreement] and [http://www.hpcvl.org/sites/default/files/hpvcl_autodock_statement.pdf sign a statement] that you have done so and will abide by it. See the last section for details. | |
| − | + | The AutoDock program is located in the directory /opt/autodock. To access it, you have to do a setup using the usepackage facility: | |
| − | + | <pre>use autodock305</pre> | |
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| + | Of course, this may be included in your setup files (probably .bash_profile), so you don't have to type them each time you run AutoDock. | ||
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| − | == Running | + | == Running From a Command Line== |
| − | + | The usage of AutoDock is explained in the [http://autodock.scripps.edu/downloads/faqs-help/manual/autodock-4-2-user-guide/AutoDock4.2.6_UserGuide.pdf User's Manual] which is available for download. | |
| − | + | Input files for Autodock are in a PDBQS format for the macromolecule and in a PDBQ format for the ligand molecule. Autodock comes with additional ultilities such asmol2topdqs and addsol to convert other formats (such as mol2). For details, please check the documentation. | |
| − | + | Assuming that we have input files ligand.pdbq and macro.pdbqs, we need to make a Grid Parameter file (gpf) and a Docking Parameter file (dpf) which can be created using themkgpf3 and mkdpf3 programs. Both are part of the Autodock distribution: | |
| − | + | <pre>mkgpf3 ligand.pdbq macro.pdbqs % mkdpf3 ligand.pdbq macro.pdbqs</pre> | |
| − | + | This produces input files for autogrid3 and autodock3, which are called macro.gpf and ligand.macro.dpf. Both files might have to be edited manually before being used. The main part of an Autodock run then consists in calls to autogrid3 (for calculating a grid map) and autodock2 (for docking): | |
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<pre> | <pre> | ||
| − | + | autogrid3 -p macro.gpf -l macro.glg | |
| − | + | autodock3 -p ligand.macro.dpf -l ligand.macro.dlg | |
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</pre> | </pre> | ||
| − | + | The -l option is used to specify log files, whereas the -p defines the input. Various other output files will be produced, someof which can be used to inspect the docking result graphically. Other utilities such as get-docked are supplied to perform the necessary conversions. | |
| − | + | The usage of Autodock is quite complex, and the outline here cannot replace the study of the manual. A postscript version of the latter may be found in /opt/autodock/doc. | |
| − | + | '''Note''': AutoDock does not have parallel capabilities at this point. As a result you won't get a considerable speedup for an individual run on a parallel system as compared with, say, a desktop machine. However, a parallel machine allows the simultaneous execution of multiple instances of this software. | |
| − | + | == Submitting Batch Jobs == | |
| − | + | Production jobs are submitted via the Grid Engine Scheduler. To obtain details, [[HowTo:Scheduler | read our Scheduler Help File]]. | |
| − | + | A sample script for the calls to autogrid3 and autodock3 looks like this: | |
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<pre> | <pre> | ||
| − | #!/bin/ | + | #!/bin/bash |
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#$ -S /bin/bash | #$ -S /bin/bash | ||
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#$ -V | #$ -V | ||
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#$ -cwd | #$ -cwd | ||
| − | # | + | #$ -M {email address} |
| − | #$ - | + | #$ -m be |
| − | #$ - | + | #$ -o {standard output file} |
| − | #$ - | + | #$ -e {standard error file} |
| − | + | autogrid3 -p macro.gpf -l macro.glg | |
| − | + | autodock3 -p ligand.macro.dpf -l ligand.macro.dlg | |
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</pre> | </pre> | ||
| − | + | Since Autodock is serial, it is very basic. Just replace the items in curly brackets by the proper entries for your run. File name definitions for the ligand and macromolecule are assumed to be without "extensions". | |
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| − | + | == Licensing == | |
| + | AutoDock is obtainable free of charge for academic research users only from the Scripps Research Institute. [http://autodock.scripps.edu/downloads To obtain your own copy, go here]. | ||
| − | + | The distributors of AutoDock require their users to sign a User's Agreement, and we have done so. Our license agreement covers only academic researchers that are users, explicitly excluding any commercial or contract usage. Like with other software, we require users who want to use AutoDock, to [http://www.hpcvl.org/sites/default/files/hpvcl_autodock_license.pdf read the license agreement], and [http://www.hpcvl.org/sites/default/files/hpvcl_autodock_statement.pdf sign a statement] that they have done so and will abide by its terms. Sign it and return it to us (fax to (613) 533-2015 or [mailto:cac.admin@queensu.ca scan/email to cac.admin@queensu.ca]. You will then be included in a Unix user group "autodock" that has access to the AutoDock executables. | |
| − | + | == More Information == | |
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| − | + | AutoDock is a complex software package, and requires practice to be used efficiently. In this file we can't explain its use in any detail. | |
| − | + | * Complete documentation for the program is available in the form of [http://autodock.scripps.edu/downloads/faqs-help/manual/autodock-4-2-user-guide/AutoDock4.2.6_UserGuide.pdf the User's Manual], which is an absolute must-have if you want to use this program. | |
| + | * It is available at the official [http://autodock.scripps.edu/ AutoDock website]. This website is also your number-one address if you have questions about the program or encounter problems. They feature a useful FAQ and even a few movies. | ||
| + | * '''Send [mailto:cac.help@queensu.ca|email to cac.help@queensu.ca]'''. We're happy to help. | ||
|} | |} | ||
Latest revision as of 17:56, 16 May 2017
Contents
AutoDock
This is a short help file on the AutoDock suite of automated docking tools. This software allows the prediction of how small molecules bind to a receptor site of known structure. Since AutoDock is a rather sophisticated set of tools, this FAQ cannot replace the manual. It is rather meant as a starting point for using AutoDock, and to answer questions that are specific to our installation of the software.
FeaturesAutoDock actually consists of three separate programs:
AutoDock has been widely used and there are many examples of its successful application in the literature (see References). It is very fast, provides high quality predictions of ligand conformations, and good correlations between predicted inhibition constants and experimental ones. For a more complete list, see the official AutoDock homepage and click on "capabilities". Location of the program and setupThe present version of AutoDock is 4.2.5, which is the latest as of early 2014. Before you can access AutoDock, you need to read our license agreement and sign a statement that you have done so and will abide by it. See the last section for details. The AutoDock program is located in the directory /opt/autodock. To access it, you have to do a setup using the usepackage facility: use autodock305 Of course, this may be included in your setup files (probably .bash_profile), so you don't have to type them each time you run AutoDock. |
Running From a Command LineThe usage of AutoDock is explained in the User's Manual which is available for download. Input files for Autodock are in a PDBQS format for the macromolecule and in a PDBQ format for the ligand molecule. Autodock comes with additional ultilities such asmol2topdqs and addsol to convert other formats (such as mol2). For details, please check the documentation. Assuming that we have input files ligand.pdbq and macro.pdbqs, we need to make a Grid Parameter file (gpf) and a Docking Parameter file (dpf) which can be created using themkgpf3 and mkdpf3 programs. Both are part of the Autodock distribution: mkgpf3 ligand.pdbq macro.pdbqs % mkdpf3 ligand.pdbq macro.pdbqs This produces input files for autogrid3 and autodock3, which are called macro.gpf and ligand.macro.dpf. Both files might have to be edited manually before being used. The main part of an Autodock run then consists in calls to autogrid3 (for calculating a grid map) and autodock2 (for docking): autogrid3 -p macro.gpf -l macro.glg autodock3 -p ligand.macro.dpf -l ligand.macro.dlg The -l option is used to specify log files, whereas the -p defines the input. Various other output files will be produced, someof which can be used to inspect the docking result graphically. Other utilities such as get-docked are supplied to perform the necessary conversions. The usage of Autodock is quite complex, and the outline here cannot replace the study of the manual. A postscript version of the latter may be found in /opt/autodock/doc. Note: AutoDock does not have parallel capabilities at this point. As a result you won't get a considerable speedup for an individual run on a parallel system as compared with, say, a desktop machine. However, a parallel machine allows the simultaneous execution of multiple instances of this software. Submitting Batch JobsProduction jobs are submitted via the Grid Engine Scheduler. To obtain details, read our Scheduler Help File. A sample script for the calls to autogrid3 and autodock3 looks like this:
#!/bin/bash
#$ -S /bin/bash
#$ -V
#$ -cwd
#$ -M {email address}
#$ -m be
#$ -o {standard output file}
#$ -e {standard error file}
autogrid3 -p macro.gpf -l macro.glg
autodock3 -p ligand.macro.dpf -l ligand.macro.dlg
Since Autodock is serial, it is very basic. Just replace the items in curly brackets by the proper entries for your run. File name definitions for the ligand and macromolecule are assumed to be without "extensions". |
LicensingAutoDock is obtainable free of charge for academic research users only from the Scripps Research Institute. To obtain your own copy, go here. The distributors of AutoDock require their users to sign a User's Agreement, and we have done so. Our license agreement covers only academic researchers that are users, explicitly excluding any commercial or contract usage. Like with other software, we require users who want to use AutoDock, to read the license agreement, and sign a statement that they have done so and will abide by its terms. Sign it and return it to us (fax to (613) 533-2015 or scan/email to cac.admin@queensu.ca. You will then be included in a Unix user group "autodock" that has access to the AutoDock executables. More InformationAutoDock is a complex software package, and requires practice to be used efficiently. In this file we can't explain its use in any detail.
|
