Source: autodocksuite Maintainer: Debian Med Packaging Team Uploaders: Steffen Moeller , Andreas Tille , Thorsten Alteholz Section: science Priority: optional Build-Depends: debhelper-compat (= 13), python3 Standards-Version: 4.5.1 Vcs-Browser: https://salsa.debian.org/med-team/autodocksuite Vcs-Git: https://salsa.debian.org/med-team/autodocksuite.git Homepage: http://autodock.scripps.edu/ Rules-Requires-Root: no Package: autodock Architecture: any Depends: ${shlibs:Depends}, ${misc:Depends} Suggests: autogrid, autodocktools Description: 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. Package: autogrid Architecture: any Depends: ${shlibs:Depends}, ${misc:Depends} Suggests: autodock, autodocktools Enhances: autodock Description: 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. Package: autodock-test Architecture: all Depends: ${misc:Depends} Suggests: autodock Description: 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. Package: autogrid-test Architecture: all Depends: ${misc:Depends} Suggests: autogrid Description: 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. Package: autodock-getdata Architecture: all Depends: ${misc:Depends} Recommends: getdata Suggests: autodock, autogrid, autodocktools Description: 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.