Parents (Total: 26)

The searched file hash is included in 26 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	174636
MD5	35D379ABF45C04302364C4307A98B518
PackageDescription	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.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autodock
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	0252CF4450CD60354B28270391EF23287A7EAFB4
SHA-256	B5C76D4FCC0864F5C033ADD0E4BCE9E1C99C2A3AE268017D83AE35479B31ED05

Key	Value
FileSize	19332
MD5	9B5B24F05ECF57E7FA17635682573DF9
PackageDescription	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.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autodock-getdata
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	08CD43DBE53790C566A07AA256686EF0F32D6DAD
SHA-256	B680FB328A2BF859183091C654F1E2CD77A7CE6585BB318211E9A4E9DD112012

Key	Value
FileSize	46388
MD5	D5F564CDADC678BC0F4783A8AE83E425
PackageDescription	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.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autogrid
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	12AC0EFCE1D7E6FD22C814433FF2116A09714562
SHA-256	9152E247A8C947F17826B95E728E9AB4C2FC91DB07747B0E94510B4119B48241

Key	Value
FileSize	165320
MD5	C88D1A33DD8A392DFE91D099935D7B9F
PackageDescription	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.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autodock
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	286F9B06CBF3B95F0AD7908EDF18FC5483BC060A
SHA-256	8C991F19271CB9F1847FBD4C440E1EFF1DCA36D5C99A20CCC22BD89E708F8714

Key	Value
FileSize	45060
MD5	045B8F7D3F104FDFC1C4EB5E9723E4C0
PackageDescription	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.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autogrid
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	292088EFBE2BDB03FB5895531075D3256DD1ACE6
SHA-256	0E8B2AEE9380EC0DB6FFD76348ACC17B16E85253A06E443D991C06F80023CFE1

Key	Value
FileSize	161024
MD5	975425EB7D4B3AA1BB36D9E770B44386
PackageDescription	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.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autodock
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	2F8FD3AECFC0629D880DF1ADFE6AE715A5A132D8
SHA-256	CB6BD16F951FEEDE979F48A786CF53FB9898A135D446269D04BA971F2CBD9582

Key	Value
FileSize	69020
MD5	596530813A979E0FC814F97FC05CCFCE
PackageDescription	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.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autogrid-test
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	42BCE781BA226F125F7F0DBE5FCA11898F3DB484
SHA-256	B9DD25B591ABCD7BC323D1B2FB2B34D1C046C2DF4BEA4E41712B2B52225FB556

Key	Value
FileSize	169164
MD5	2DBE961560D357EC085C59225AE0F93A
PackageDescription	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.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autodock
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	4738D6F216C7F436B1AC093944FF3233D79E4FF3
SHA-256	832347FF040319F515A296929C44DB8800E1BFBA518B6B80B69890F5A57DE116

Key	Value
FileSize	44996
MD5	426A22F8AB8FCBAC1F1B393E44C84394
PackageDescription	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.
PackageMaintainer	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autogrid
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	69FAA07B9DEF3BBA729E8EDD9EB454D80EC1BD46
SHA-256	0FCFFFFA8C42762E47DE7F27EFB92268D275BEB74329A4C04E0B7B6ECC379FEF

Key	Value
FileSize	4916
MD5	B61585FB2B9E2AB7751B63E47F477881
PackageDescription	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.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autodock-getdata
PackageSection	science
PackageVersion	4.2.6-8
SHA-1	74E8442F718BED15CA4A14EC835C05FD33982327
SHA-256	20F8BDF505DFD2945197239AFA27E17602D1EFD080F711F935AA406789B81A6A