Result for 23476D1DFE9CEBEA47C6F6B1D66BFEA8853EA533

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Children (389)

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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
hashlookup:children-total389
hashlookup:trust50

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Children (Total: 389)

The searched file hash includes 389 children files known and seen by metalookup. A sample is included below:

Key Value
CRC32D2B2C682
FileNameview-fullscreen.png
FileSize675
MD55BEFA3FF2D2F29C4B5EB7CAD8F730FF3
OpSystemCode362
ProductCode17313
SHA-100763DDEED4F9A87F59FAFF0BF070716D0EDCCC3
SHA-256E9C7C5864E800BB2BC431133C0BFF4E74521C4BA23970FCCF65558A4EC2ADD9D
SSDEEP12:6v/7fiUpZMX/5hWMNVLO52ZPJzkjQn+1hCd5VPE0UCzPLNJomwyJ+hQpx8UCmgRK:4iUpE/+sVUyhzkjQn+1hCn9E0xLwMjX9
SpecialCode
TLSHT1DC0144DB6455BC6D876EDC1241090849946607D88008208714C5EAEFABE288895BFFBA
dbnsrl_modern_rds
insert-timestamp1646978070.8330486
sourceNSRL
Key Value
FileName./usr/share/pyshared/CADD/workflows/docking/PrepareReceptor_0.1_input/2HTY_A.pdb
FileSize198458
MD5FCB337A9A76DFBD3CC574162264D5FCF
SHA-101A8548997AD05A46122A1C635F9A389ADC1F1D5
SHA-25683BB6660342B8E931A4285B874F39B7C4DDF32F5D9B0075333CE6F084ECCE12A
SSDEEP3072:tKnol/zVN4bOrFVVgGL1u0i7sYYEluszu8caJSFxcv:UEmQvVN1uB7sYYEluszuyh
TLSHT1FB1486DFA9082DC070AAEEF35BD5435E4625A8B7CC117896B37D0F68A7C362C5B8D406
Key Value
FileName./usr/lib/python2.7/dist-packages/CADD/Raccoon2/gui/icons/filt_positive.png
FileSize736
MD5D3B574BEE43B305A2A70E225AA036DD5
SHA-102569D26DB375EEE142477E55B302133A08ABCA1
SHA-2566AFD7D4A43DFCBA044BEEB2EDEDC0C778892883C04F692A2CB8567E308A43D63
SSDEEP12:6v/78fidE/6TZipTBcMncfplgYuEIUdvc3edY53t9I6gEbdmwAdKwIgALZ7qy4:ZD/6NITSMcfpzpIUdU3b5E6Fbdmw2JIg
TLSHT1F701948A3689B717E6D3B0B711640661AEFA4F0F160F9D1C03406C2CEF2C6E5E552F06
Key Value
FileName./usr/lib/python2.7/dist-packages/CADD/Raccoon2/gui/RaccoonBasics.py
FileSize38841
MD58BF6A8B99DB52DE2CB9419B6F47DDD82
SHA-1027F649ECBC7168F84732857AB0FA6ADD2BCC6AC
SHA-25600837BB9AC501C40A727F30257C448A6093B7B83DFDF17382AA5EF71A788C2A3
SSDEEP768:S0vpalaV8vbS3zsdxqOhd4zsd9+OLlSdt:FvV8jOzKx0zK9J4
TLSHT1A5035366A8056A35D74B9E7BD09B78537B2F5C83054E203CB8FC50942FA0A2185F9FF9
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
Key Value
FileName./usr/share/pyshared/CADD/workflows/visualization/visualization_0.1.1_input/2HU4_B/2HU4_B.NA.map
FileSize2337206
MD5AE3BAB5D8916F475EE4922241FEB7C6D
SHA-1045605A7859270846D27D7CAFB3E073A96E1BAAD
SHA-256E0AC0193E2DE2ABE352E0C3E7AB0E51F2E95157FF70187B1D5B0D4A5BEE33F79
SSDEEP12288:1iHC9YLgfQDzJ7+51ItSdZD6XzsYCz8sChCeYFSggzhVJo54lNeUkbHjNQLWGXjI:1YqYsAhy8SzMsDQYFSjq4D2bDyLjsC/m
TLSHT142B5F0F7B39F4CD2FD576069E5F76191A6221CA7E2EDA00C3B2E340E598201D3B66790
Key Value
FileName./usr/share/pyshared/CADD/workflows/visualization/VSResults_0.1_input/2HTY_A/diversity0004/diversity0004.summary
FileSize254
MD551CEFE9E9C69973A7AAF22732505A904
SHA-10458E37CB8A56B430758DB6ACF71788A3F79A9F9
SHA-2567F4A4C0C0EED6F9614B06250B287D65036AAB5258C33BDB535ED7F81FFADF4D6
SSDEEP6:UyCeXNdxeU6/yscRNHxeNhWNYGdWAXv42cuZcNfGmUGLjcuZcNa0GmUGLDy:URedbeU6qjNReHBGd742cuZcN/XcuZc6
TLSHT1E4D052CB2EC484B683AF41C40B004E4E9B0FF00931AA2E30B32EC168C32B44ADADB245
Key Value
FileName./usr/share/pyshared/CADD/workflows/visualization/visualization_0.1.1_input/2HTY_A/2HTY_A.OA.map
FileSize2317698
MD57D53C013EBC01EF6AB1737153E3AB2C0
SHA-105EF5BD840569E8C35A9CB8C5AFCFAA2A715D2E4
SHA-256C81272F9DC8EAE7505A8843553DB36F5AA657BC9AF8C7C02B2BDC3FB76DBC322
SSDEEP12288:gra5AbRLjFEoJvjks0OyK0L0+9Ozuwicsw8l7cNEImXt0WPsOXXpNIVIz3dFNYXw:gDNzkXOkJ4uqsw+7LImXulOHMVIzHKel
TLSHT1FBB5E0F7F39F4CE2FD576569E5F6609196112CB7E2EDA04C3B2E340F198201C3A6A660
Key Value
FileName./usr/share/pyshared/Vision/Icons/runGreen.gif
FileSize107
MD5235C43463F2D8DB38334237796FB9CFC
SHA-106E54EDEB3EE251CEA9C6DEE8EBB12CF50401106
SHA-256263E2FAE12C665ED77BA54B56B4725D346C69D8AE122CFEB3D6A68D7CB55275D
SSDEEP3:CsD8EGJ1RRifhe6mPdwDn:ND8EGJ1RR4e6qk
TLSHT1CAB0120AF305F423C5700435543943905B200C4008E4B5034441326CE2BCD718023474
Key Value
FileName./usr/share/pyshared/CADD/workflows/MDanalysis/TrajQRClustering_0.1_input/apo-fr45.pdb
FileSize333771
MD52CAB13CAFC80F648D44B07B289AE89F6
SHA-107016C82B2968642052663C84A18C4B690980B10
SHA-2566361CAFB2CE572538F83C0B6B453F060B75356FF363D56E45551EFD9C32C858E
SSDEEP3072:bIMyQztNS3TiiY/LKwTDQaWJu3yyAgq15ZYe9ARSENUo3qkf:rt1hcvAd3L
TLSHT1106483CFA92926707CBAEDEA1298134FA21DE4215C5358E7736C0F6CC7D2B3C164B496





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