Parents (Total: 11)

The searched file hash is included in 11 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	18592
MD5	C2494487F90310BF64270C48D4CE37F3
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	4.2.6-2
SHA-1	6F977C18BC0B550F658435ABBB46F31D838C9907
SHA-256	BD09252D3091053B65341E21471E0834F5CF7F8454A91D9D5ABEDB2289C27E47

Key	Value
FileSize	157558
MD5	610C6850A9181AB9AA74D113FCE0CC2D
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	4.2.6-2
SHA-1	810F74CECFCC543519FFE8706A2831E5C65B1CD0
SHA-256	C03A4B93514F192F92AC69E1F438C43B6BC1998C2F3DA28E02AB462DF5E5550D

Key	Value
FileSize	46190
MD5	228AA10BD84E0C8470D49AA65AF6AA1E
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	4.2.6-2
SHA-1	E2CE39733B1E8C5745AA9B4F26B5FD6BE02C6DE0
SHA-256	85D9739C30F713FE13465AF34945C9CACA2E81BE18A7CC6C7D32427A5C2A63B0

Key	Value
FileSize	3217120
MD5	9BE0ADF9908C2D0AADEA25387F56956C
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	4.2.6-2
SHA-1	12EF6431C217E54388E2E7422C80BAAE8EF55C9E
SHA-256	AD4782E2737099E0277E53BC2AFA7F890C99A5E493DF8E8630157F0F577EE522

Key	Value
FileSize	150716
MD5	5C0C4B7CAA865A17CAAC8125D57CDF7C
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	4.2.6-2
SHA-1	2CFF4E2474FF243B4CA6ADBCA4E356B6A5B0162F
SHA-256	7C3C5032C917F45324B06A0552CB38FCD7EDCD34264F726F60A506195B188CBC

Key	Value
FileSize	150484
MD5	4DAE33B041BBB330F0A1EDAFF342E12C
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	4.2.6-2
SHA-1	97420903EF71E0DF57B48B5E2DC8F9B0CAC00383
SHA-256	5903A5475D17CB0EF15D2E7A5C4E472D5D87F59842855468F177555FC910E304

Key	Value
FileSize	69084
MD5	8FE46E15D460BCB804D28B3E82052F16
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	4.2.6-2
SHA-1	4E03F3C91FC5C8694904E09885479711D0D84C9A
SHA-256	CEBDE9CF9B9079364F59086DB36F5AD14FF84475DB2484B3527C7E3938E547AF

Key	Value
FileSize	43432
MD5	D7E0AD6CC7E8A94CD7D45252B4767A65
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	4.2.6-2
SHA-1	72ED2ECD7997084E4891073B11A58A56EFFE20DD
SHA-256	DBCD94846720CD8879AD9F5B0790379AA258A1675B4047596B21228647EC818C

Key	Value
FileSize	45754
MD5	F1FC9F3E28F92238D2B77BBF05757CE0
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	4.2.6-2
SHA-1	04C6F851E09C0984E9474EAFB0097DAB93B48536
SHA-256	B7A8CA32F29B0E9A7862F81248B5101E90720BFFF1FFD0FC3C8C35F530145AD4

Key	Value
FileSize	144688
MD5	A55B0E217D7DDACABCC64B666E516C29
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	4.2.6-2
SHA-1	DE41FD9B80927DBD505836FB02339AB6D3E2069D
SHA-256	EFCED774CFB51032BF0BF192B39A5CB6A3AD53D0FF5AFF124F61D15D0DD54A97

Key	Value
FileSize	43040
MD5	78EB583747D38F5EF6319BC002F3D575
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	4.2.6-2
SHA-1	C0C9A6D2609CB3B1E6B858E62C90E87FD63FC76B
SHA-256	CBEC048B3A131984CC1D22A17A45CC73BC9B9D7EBDCE6CD84171E344F25B37EC