README
上传用户:chinafayin
上传日期:2022-04-05
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文件大小:2k
- What is AutoDock?
- =================
- AutoDock is a suite of automated docking tools. It is designed to
- predict how small molecules, such as substrates or drug candidates,
- 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. FastGrid is a fork
- of AutoGrid optimized for modern hardware and is often more than
- 50 times faster.
- 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.
- Installing FastGrid
- ===================
- Make sure you checkout both "autodock" and "fastgrid" at the same
- time and into the same directory. The compilation of "fastgrid4"
- depends on files in the "../autodock" directory, specifically:
- ../autodock/autocomm.h
- ../autodock/paramdat2h.csh
- ../autodock/AD4.1_bound.dat
- By default, AutoDock 4.1 uses the AD4.1_bound.dat parameter file,
- so AD4.1_compact.dat and AD4.1_extended.dat would not be used,
- but if "../autodock/paramdat2h.csh" is changed to use either of
- these scoring functions, then either of these other two ".dat"
- files would be come necessary:
- ../autodock/AD4.1_compact.dat
- ../autodock/AD4.1_extended.dat
- Bootstrapping Installation
- ==========================
- Please read the INSTALL file in this directory for more information,
- this will explain how to use 'cmake' to create the necessary
- Makefile and how to use it to make the executables.
- Copying AutoDock
- ================
- Please refer to the file "COPYING" in this directory for
- more information on copying AutoDock.