Parents (Total: 91)

The searched file hash is included in 91 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	44528
MD5	1E1760BE3794B205A8C18235AF1106C5
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	4.2.6-6
SHA-1	0378E1483208C0236545A2D7934D5810CE23FC39
SHA-256	0E515377B010F7362976B67628CC5D4D80E497A95D53F37582D9D378656D4A8B

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	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	160002
MD5	FF14F1752F52F87EE2458DAD53DC54BB
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	4.2.6-3+b1
SHA-1	09CFB88DC6131D6F5BE130745E8E8F16A5671072
SHA-256	D6763BB7EA97C75E1592EFA28C9698BC9F45B4035873AD7066EEF9209BBF120B

Key	Value
FileSize	45584
MD5	101727218FC7115CBA345F70A8EC7F22
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	4.2.6-6
SHA-1	0DAF42A892747424C6CB1BC622D09CDF6BDDC44A
SHA-256	8725F75C5833015C8ABF287D4DAB158C233CBA28D9FBB6E14BF200B3BA533C5B

Key	Value
FileSize	165776
MD5	5237AA76D81AF759D3FEE6252C204111
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	4.2.6-6
SHA-1	0ECA4A2283A1B3A5D7616EA02C3B418F0FEA21FC
SHA-256	FD51220368EA68274D2E9BC51001842C50B85753F018B3CABAE0A68CBAB79D19

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	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	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