Result for 04432F1A98BFECB0BE8500ACCE4F56406132582C

Query result

Key Value
FileName./usr/share/pyshared/CADD/workflows/visualization/VSResults_0.1_input/2HTY_A/diversity0002/diversity0002.summary
FileSize254
MD577FDE64DD30169FDBA8FE7FE0FC54565
SHA-104432F1A98BFECB0BE8500ACCE4F56406132582C
SHA-2565F902D478DFBB35EA1ADE9A635852C2B92E27A10FF18B053A2D53B9AAD58A3A1
SSDEEP6:UyCeXNdxeU6/yscRNHxeNhWNYGdWAXv42cG1crcV0GAUkcG1crG4GAU+v:URedbeU6qjNReHBGd742cG1cvcG1cHv
TLSHT157D0A7872E80857A529F71C60B058E4EAB1FF408214A2D30B32FD958C36A14EC989202
hashlookup:parent-total6
hashlookup:trust80

Network graph view

Parents (Total: 6)

The searched file hash is included in 6 parent files which include package known and seen by metalookup. A sample is included below:

Key Value
FileSize22418632
MD54ADE8254E9421B580D7F3D8877DEBBD7
PackageDescriptionComputer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamemgltools-cadd
PackageSectionnon-free/science
PackageVersion1.5.7~rc1~cvs.20130519-2
SHA-13937DCFB622344137049CF2D6FD1E2289F0DC828
SHA-256176406A1C35F391877D67D3B1F1C3D13D24BFF054B26A8BC3153E8C41946E2AC
Key Value
FileSize13868114
MD5DCA85D4E8C475F9FC2ACFEB4F9D9E5B7
PackageDescriptionComputer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainerDebian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageNamemgltools-cadd
PackageSectionnon-free/science
PackageVersion1.5.7~rc1+cvs.20140424-1
SHA-1DA52365A67B931DA90398149B4FBCF12944F63C1
SHA-256EE5E1DEF3CFEC7C622FFA075368027046AF22BA94874713D71974D1CF09D54FA
Key Value
FileSize14014562
MD5F4A2BF0180A99590EBDD40411B1986E9
PackageDescriptionComputer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainerDebian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageNamemgltools-cadd
PackageSectionnon-free/science
PackageVersion1.5.7-4
SHA-123476D1DFE9CEBEA47C6F6B1D66BFEA8853EA533
SHA-2565FEFE3010B5119470316701C965513BFD288FD001F58735DFFCE77EC4A47BE62
Key Value
FileSize13885286
MD59360CEE8CF3FE34473BE0DDA04BF7217
PackageDescriptionComputer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainerDebian Med Packaging Team <debian-med-packaging@lists.alioth.debian.org>
PackageNamemgltools-cadd
PackageSectionnon-free/science
PackageVersion1.5.7-1
SHA-1EC201FA22DDA7550D82494DDDD9001EDABD8D076
SHA-2565EB4A352D6FDCC639454536C095B46F0D21865A2F7435988116262A66B0B6F78
Key Value
FileSize14674080
MD54FE3D5D1B8D8C3EE9CC77CA554DE047C
PackageDescriptionComputer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamemgltools-cadd
PackageSectionnon-free/science
PackageVersion1.5.7~rc1+cvs.20140424-1
SHA-1A7D7B75571B5E6C8C48D6E1B2D61FBCCE8A7B369
SHA-2568E1F3FCEC74267408849C6F07E8A411249F4F9FFE2C1C222782A302F02CFE990
Key Value
FileSize13967892
MD5584DEEAA8E94B1FCAD1C06429E1CFC3D
PackageDescriptionComputer Aided Drug Discovery (CADD) Pipeline This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. . The Computer Aided Drug Discovery (CADD) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision (https://www.nbcr.net/pub/wiki/index.php?title=MGLTools#Vision) as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services (https://www.nbcr.net/pub/wiki/index.php?title=Opal) for scalable and distributed computation. . The workflow components of the CADD pipeline are currently released as Vision networks packaged for specific processes in a modular fashion. These modules may be coupled at ease for more complex processes. In the future, they may also be accessible from workflow repositories such as MyExperiment.org, and from AutoDockTools. The Opal services used in the CADD workflow may be accessed using programmatic access, the Opal Server Dashboard or other workflow clients such as Kepler, VisTrails or Taverna through Opal plugins available at Opal Sourceforge website (http://opal.nbcr.net). . Features . * Automatic launching of NAMD simulation on TeraGrid and NBCR resources, including experimental support for migration of simulation between resources. * Selection of representative snapshots/conformations from MD simulations using clustering tools such as QR factorization from VMD and Ptraj from Amber. * Support of Virtual Screening using AutoDock, AutoDock Vina * Support of Relaxed Complex Scheme based Virtual Screening and Rescoring * Visualization and analysis of Virtual Screening hits
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamemgltools-cadd
PackageSectionnon-free/science
PackageVersion1.5.7-3
SHA-11441328D8F628226DFFAE828D91832030722C80D
SHA-256B995882A93F2654FBE34ABFC5AC4B6568B63B58F0376E7E6B53FF2B773BCB829