Parents (Total: 33)

The searched file hash is included in 33 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	40816
MD5	6A1A764DB9E9ACD5CDBA37B3EE0049C8
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autogrid
PackageSection	science
PackageVersion	4.2.5.1-6
SHA-1	00C7E79F542516120130DBE3195461C123E9767C
SHA-256	F36FB3A2B8F6FB905CD7FD1FD082B86EB8D9A2344A9019BEEA5B73DA2816ADD0

Key	Value
FileSize	39780
MD5	7E09A365F190F72757F8C87843CBC206
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autogrid
PackageSection	science
PackageVersion	4.2.5.1-3
SHA-1	027033256FFB31F4FE3DC3AC2C5C61646BE624BC
SHA-256	87CC90D7D68B8FAB1A39FAA08C1B4C8FBD5FD315604EDBF8F4A2A0D2D26E99A0

Key	Value
FileSize	42912
MD5	3E2AA9DC9B9150263CCF4875B789043E
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autogrid
PackageSection	science
PackageVersion	4.2.5.1-3
SHA-1	12B800597939A39FF978F7D42C63FE1E68703753
SHA-256	DB35742F0DF5CE6302921AA902F583024543659A3DF80D9C80C0F420EB897C62

Key	Value
FileSize	4724
MD5	7BFCFA15B24334C248F717C92D6402F7
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	4.2.5.1-6
SHA-1	17510306A1EA092AF53DC5B3D0507C278F7B4703
SHA-256	A013466A68713C2AFB3E712737F557B855AF37DD39188BCFCFEAAC45BD8571F0

Key	Value
FileSize	3194918
MD5	A5CA7B3E46882D2AB1D549582117FC2C
PackageDescription	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.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autodock-test
PackageSection	science
PackageVersion	4.2.5.1-6
SHA-1	18AD59D50EBF355AB64E5C9428189BA64F4A3A7F
SHA-256	2EAEB2761FA3926D54606F23827D1F0E5B82ECE5B9368FD55BC64FD60B7B1403

Key	Value
FileSize	36952
MD5	DD6B2264C38814024266F1E75153445E
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autogrid
PackageSection	science
PackageVersion	4.2.5.1-6
SHA-1	1CA4157E119CB74CA08F6F17064CADE7ABB97CA4
SHA-256	BE34A3CDB79BCC0C0D9FD66F7D1752B562B97B90DE006C0445EB908B0BAA2749

Key	Value
FileSize	153760
MD5	753183B8C660509F668A254B2888F981
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autodock
PackageSection	science
PackageVersion	4.2.5.1-6
SHA-1	1E6DF01B3BA799CCD582F70D0B659758D1A98047
SHA-256	B681E691C6F96B83D5A7565A06400CEB71F94630ACBFF71D07F3ED809A44A778

Key	Value
FileSize	217216
MD5	00CE6563637A005B4FFBAF2FDDBA0DBD
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autodock
PackageSection	science
PackageVersion	4.2.5.1-3
SHA-1	2294FC5525EC15037ECF2635C218CC48C521320C
SHA-256	782EE005941F379C587804D58206B2F1C48953173AFF81660685C06CB15FCF82

Key	Value
FileSize	38012
MD5	4EF2FD4E5E541F351C5740A2E57C03E1
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autogrid
PackageSection	science
PackageVersion	4.2.5.1-6
SHA-1	2794323B5CE3FBD233073523888F91A988659F2D
SHA-256	D779B94F2694974AD7995BF3DB2AAD3E55964C8146E7B4E7067B0A5CDFCEE6E0

Key	Value
FileSize	162836
MD5	722F76936B4A4988D15E5ADDBDF778C1
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	autodock
PackageSection	science
PackageVersion	4.2.5.1-6
SHA-1	2B3890EC15D32F63DC4D0FDA021415A2E21E8554
SHA-256	7932789D14E802EFB6D75F9E5C91377419D07634C1E23EAF0B3E467A6D9B8B71