Parents (Total: 13)

The searched file hash is included in 13 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	154300
MD5	55856D89B23D786A0EBB31C7D605955D
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	4.2.6-9
SHA-1	3C79340405AE8650EF70121D179CF8042CF4C672
SHA-256	A2FCDD75B50FD2A260CD6F06E15BE3B425B04589A4B76F00664E80CAE9B0C8E8

Key	Value
FileSize	46316
MD5	CDF60966C1FCDF42AA59F878E841EEA3
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	4.2.6-9
SHA-1	8002A211EF36B61EBBC3E41CFD21F7A746324E30
SHA-256	EE6D086B335B14EA50BDC0DD065BAFA1BCBE320464356BB485DB7EB4A65F9B83

Key	Value
FileSize	19372
MD5	66026E85E312FB0DAA0F05BD1ACB5A33
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	4.2.6-9
SHA-1	B3A30EB883795BEBAA2D2A9F83446A0CD9BD44DD
SHA-256	F4335DA81CEE936B6C5A1A5BF7E74E76A25EC005F25213084129C91B71FDE195

Key	Value
FileSize	167384
MD5	E6C6BC9B186C9CC5886233A6843B9803
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	4.2.6-9
SHA-1	BA0B57B091753FF0FAFD92E2BAECDF5BE0D30646
SHA-256	38A5F690DD1F2DD2C1CAE61A048AEF3698EFE4ECAD13E5DD3D331BAD1D126991

Key	Value
FileSize	155360
MD5	C152D09943F8867F072893A5887E05D7
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	4.2.6-9
SHA-1	10B8FE372B3D1879656F9682419D1ED7824D26D6
SHA-256	A6B9AB3D838AF117D3C728B8DC2873ADB00A538BE89988DBE5B4988929E24118

Key	Value
FileSize	45696
MD5	8D4C5E23F6D9DAF7F3819025BA317BF1
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	4.2.6-9
SHA-1	B337E386BDDD7D3D92641D14BBD42CB772CAF6CC
SHA-256	570151F4111B0F998DBA8D403913AFAAE14DC9C388FDA2B83748E966A22C6A6A

Key	Value
FileSize	44932
MD5	BF381FAD96D4C530EC5528F0BD00B071
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	4.2.6-9
SHA-1	A34B7248F1E6F22AC7933075D014A6B9FCF3F93E
SHA-256	459BC40C86F076D05B6B018FEAE3C11F1E8A2F21B1D0436ED61DE6B0A6831028

Key	Value
FileSize	69144
MD5	CD66F7BD853AEAC31EACC887F623F9A5
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	4.2.6-9
SHA-1	EC92F04F933FBEFEA018DEA66E67C49DF6F2DB25
SHA-256	B3CC5CF3C3107B1DC2D1705E8A19A2A246A50159EAA5ABAE239FA7A2B33E9054

Key	Value
FileSize	47724
MD5	AC9627A2B245FE95EDFBF9E95C25B043
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	4.2.6-9
SHA-1	E09FEA301C815FACC3C35D58C04D5B2B13C855D8
SHA-256	4DC7576B6062E3DF264794B396A197DC89B9C0FBD137B64B8DF3BA736181DC9B

Key	Value
FileSize	160440
MD5	9D184AD832301ABDBDCF870C6952E042
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	4.2.6-9
SHA-1	F8FB909C06EB05BC7F9F3AA918F631765D7B2596
SHA-256	5F2BD7A7B0B2B190BCCEA024148F162126901CAA13821EAA5B3CADD94F9269FE

Key	Value
FileSize	3228224
MD5	8D5CF6BAE1C75939C5E5B3155E8C5EE1
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	Debian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageName	autodock-test
PackageSection	science
PackageVersion	4.2.6-9
SHA-1	7FB9A468EB16BAB405F6999439C5439E041A7E76
SHA-256	41E4EDA9230009674FC0D6C7C2A36EF279DA46598C79EC7E746C25C700F0DFF0

Key	Value
FileSize	47916
MD5	6EBC9795C3C43A9BC6C6B3E5C4A090BE
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	4.2.6-9
SHA-1	3C571012F6C13814E739999A82F45D84BCA45608
SHA-256	5175CC335AF81C3F12F171CA98EA69D925B19B73D7D145FE79547035374B955D

Key	Value
FileSize	165332
MD5	5CEC642C1E955B786A64CC7F958471A6
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	4.2.6-9
SHA-1	26E92B5CD023B318E8C8B6B62C89F6BD8787663A
SHA-256	B6DE5AB9903C627947246C1D5BCBA3F5675D91BAF9EFAB6626208E6249FF13AB