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Contributed Code
Members of our user community have kindly contributed these scripts to assist with various aspects of DOCKing.
There are 4 packages on this site.
Package |
Description |
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Sphgen_cpp is a C++ version of the DOCK suite program sphgen, used for generating spheres around a receptor from a molecular surface file. |
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Sphgen_threads is a multithreaded version of sphgen_cpp. |
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Sphere_select is designed to allow much more flexibility in selecting spheres. Users can select spheres based on ligand coordinates in MOL2 and PDB format, or around specific atoms in the receptor file, or around a specific sphere. Sphere_select can also automatically write out the sphere PDB file for easy visualization. |
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Multiconf-DOCK generates multiple conformers for small
organic molecules using DOCK5. The paper is accepted for
publication in BMC Bioinformatics:
Sauton N., D. Lagorce, B.O. Villoutreix, M.A. Miteva.
MS-DOCK: Accurate multiple conformation generator and rigid docking
protocol for multi-step virtual ligand screening. BMCBioinformatics,
2008, 9:184
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Source code for covalent sampling of ligands implemented in DOCK 3.6 (a.k.a. DOCKovalent).
The files are also available for inspection individually.
cov_bond.f
cov_lig.f
cov_sampler.f
rotate.f
rotate_ang.f
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