A suite of automated docking tools for transforming flexible ligands to flexible receptors. #Analyze molecule #Protein analyzer #Dock ligand #Dock #Subtract #Remove
AutoDock was designed to predict how small molecules, such as drug candidates or substrates, bind to a receptor of known 3D structure.
AutoDock actually consists of two main programs: AutoDock performs the docking of the ligand to a set of grids describing the target protein; AutoGrid pre-calculates these grids.
In addition to using them for docking, the atomic affinity grids can be visualised. This can help, for example, to guide organic synthetic chemists design better binders.
We have also developed a graphical user interface called AutoDockTools, or ADT for short, which amongst other things helps to set up which bonds will treated as rotatable in the ligand and to analyze dockings.
AutoDock has applications in: · X-ray crystallography; · structure-based drug design; · lead optimization; · virtual screening (HTS); · combinatorial library design; · protein-protein docking; · chemical mechanism studies.
System requirements
- AutoGrid
- ADTTools
What's new in AutoDock 4.2.6:
- To increase consistency across platforms, all executable programs (both autogrid and autodock) are compiled using double-precision arithmetic. The grid maps, as read by AutoDock, are stored internally in single-precision.
- Multiple search methods are now possible in a single AutoDock job: such as 20 runs using Simulated Annealing, 20 runs using the Genetic Algorithm, and 20 runs using local-search-only. The runs are done serially and no results "carry over" from one method to another. However, all results are ranked and clustered together in the
- analysis step at the end of the entire job.
- You can now use ADT (AutoDock Tools) to visualize results from AutoDock jobs that use simulated annealing or local-search-only. You must download the latest build of ADT from http://mgltools.scripps.edu/downloads/latest
AutoDock 4.2.6
add to watchlist add to download basket send us an update REPORT- runs on:
- Mac OS X 10.5 or later (PPC & Intel)
- file size:
- 2.3 MB
- filename:
- autodocksuite-4.2.6-MacOSX.tar
- main category:
- Math/Scientific
- developer:
- visit homepage
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- Microsoft Teams
- ShareX
- Zoom Client
- 7-Zip
- IrfanView
- calibre
- Bitdefender Antivirus Free