autodocksuite 4.2.6-7build1 source package in Ubuntu

Changelog

autodocksuite (4.2.6-7build1) focal; urgency=medium

  * No-change rebuild for libgcc-s1 package name change.

 -- Matthias Klose <email address hidden>  Sun, 22 Mar 2020 16:34:10 +0100

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Uploaded by:
Matthias Klose
Uploaded to:
Focal
Original maintainer:
Debian Med
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Groovy release universe science
Focal release universe science

Downloads

File Size SHA-256 Checksum
autodocksuite_4.2.6.orig.tar.gz 33.8 MiB 4b24ce4baf216a5e1a6a79bb664eeed684aed17cede64ff0061aa1bcc17874c4
autodocksuite_4.2.6-7build1.debian.tar.xz 18.4 KiB 3326085a7a5ac6e38033f94450cb363247170d05a3a1cc395a528a37cde69614
autodocksuite_4.2.6-7build1.dsc 2.4 KiB 484c6e260061f8290a547ac6706181a185c45ce4016deeb4ede1500b03c441e8

View changes file

Binary packages built by this source

autodock: analysis of ligand binding to protein structure

 AutoDock is a prime representative of the programs addressing the
 simulation of the docking of fairly small chemical ligands to rather big
 protein receptors. Earlier versions had all flexibility in the ligands
 while the protein was kept rather ridgid. This latest version 4 also
 allows for a flexibility of selected sidechains of surface residues,
 i.e., takes the rotamers into account.
 .
 The AutoDock program performs the docking of the ligand to a set of
 grids describing the target protein. AutoGrid pre-calculates these grids.

autodock-dbgsym: debug symbols for autodock
autodock-getdata: instructions for getData to collect compounds

 This package provides instructions for getData to retrieve
 descriptions for sets of molecular compounds that can be used
 directly as input for autodock. The data is not provided
 direclty by this package. Only the instructions for the download
 are maintained here.
 .
 The FightAids@Home project of the World Community Grid publicly
 provides the input sets of their runs. The original structures
 come from the ZINC database and have been processed from the
 mol2 to pdbqt format by the Scripps institute:
  * asinex
  * chembridge_buildingblocks_pdbqt_1000split
  * drugbank_nutraceutics
  * drugbank_smallmol
  * fda_approved
  * human_metabolome_pdbqt_1000split
  * otava
  * zinc_natural_products
 .
 Please cite the ZINC database when using that data.

autodock-test: test files for AutoDock

 AutoDock is a prime representative of the programs addressing the
 simulation of the docking of fairly small chemical ligands to rather big
 protein receptors. Earlier versions had all flexibility in the ligands
 while the protein was kept rather ridgid. This latest version 4 also
 allows for a flexibility of selected sidechains of surface residues,
 i.e., takes the rotamers into account.
 .
 This package contain the test files for the AutoDock program.

autogrid: pre-calculate binding of ligands to their receptor

 The AutoDockSuite addresses the molecular analysis of the docking of
 a smaller chemical compounds to their receptors of known three-dimensional
 structure.
 .
 The AutoGrid program performs pre-calculations for the docking of a
 ligand to a set of grids that describe the effect that the protein has
 on point charges. The effect of these forces on the ligand is then
 analysed by the AutoDock program.

autogrid-dbgsym: debug symbols for autogrid
autogrid-test: test files for AutoGrid

 The AutoDockSuite addresses the molecular analysis of the docking of
 a smaller chemical compounds to their receptors of known three-dimensional
 structure.
 .
 This package contain the test files for the AutoGrid program.