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    Results: 1 to 20 of 101

    1.

    Towards interoperable and reproducible QSAR analyses: Exchange of datasets.

    Spjuth O, Willighagen EL, Guha R, Eklund M, Wikberg JE.

    J Cheminform. 2010 Jun 30;2(1):5.

    PMID:
    20591161
    [PubMed]
    Free PMC Article
    3.

    Bioclipse 2: a scriptable integration platform for the life sciences.

    Spjuth O, Alvarsson J, Berg A, Eklund M, Kuhn S, Mäsak C, Torrance G, Wagener J, Willighagen EL, Steinbeck C, Wikberg JE.

    BMC Bioinformatics. 2009 Dec 3;10:397.

    PMID:
    19958528
    [PubMed - indexed for MEDLINE]
    Free PMC Article
    4.

    AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment.

    Stålring JC, Carlsson LA, Almeida P, Boyer S.

    J Cheminform. 2011 Jul 28;3:28.

    PMID:
    21798025
    [PubMed]
    Free PMC Article
    5.

    Collaborative development of predictive toxicology applications.

    Hardy B, Douglas N, Helma C, Rautenberg M, Jeliazkova N, Jeliazkov V, Nikolova I, Benigni R, Tcheremenskaia O, Kramer S, Girschick T, Buchwald F, Wicker J, Karwath A, Gütlein M, Maunz A, Sarimveis H, Melagraki G, Afantitis A, Sopasakis P, Gallagher D, Poroikov V, Filimonov D, Zakharov A, Lagunin A, Gloriozova T, Novikov S, Skvortsova N, Druzhilovsky D, Chawla S, Ghosh I, Ray S, Patel H, Escher S.

    J Cheminform. 2010 Aug 31;2(1):7.

    PMID:
    20807436
    [PubMed]
    Free PMC Article
    6.

    The great descriptor melting pot: mixing descriptors for the common good of QSAR models.

    Tseng YJ, Hopfinger AJ, Esposito EX.

    J Comput Aided Mol Des. 2012 Jan;26(1):39-43. Epub 2011 Dec 27.

    PMID:
    22200979
    [PubMed - in process]
    7.

    QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors.

    Kovatcheva A, Golbraikh A, Oloff S, Feng J, Zheng W, Tropsha A.

    SAR QSAR Environ Res. 2005 Feb-Apr;16(1-2):93-102.

    PMID:
    15844445
    [PubMed - indexed for MEDLINE]
    8.

    Comparison of MLR, PLS and GA-MLR in QSAR analysis.

    Saxena AK, Prathipati P.

    SAR QSAR Environ Res. 2003 Oct-Dec;14(5-6):433-45.

    PMID:
    14758986
    [PubMed - indexed for MEDLINE]
    9.

    OntologyWidget - a reusable, embeddable widget for easily locating ontology terms.

    Beauheim CC, Wymore F, Nitzberg M, Zachariah ZK, Jin H, Skene JH, Ball CA, Sherlock G.

    BMC Bioinformatics. 2007 Sep 13;8:338.

    PMID:
    17854506
    [PubMed - indexed for MEDLINE]
    Free PMC Article
    10.

    A formal MIM specification and tools for the common exchange of MIM diagrams: an XML-Based format, an API, and a validation method.

    Luna A, Karac EI, Sunshine M, Chang L, Nussinov R, Aladjem MI, Kohn KW.

    BMC Bioinformatics. 2011 May 17;12:167.

    PMID:
    21586134
    [PubMed - indexed for MEDLINE]
    Free PMC Article
    11.

    PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints.

    Yap CW.

    J Comput Chem. 2010 Dec 17. [Epub ahead of print]

    PMID:
    21170984
    [PubMed - as supplied by publisher]
    12.

    XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services.

    Wagener J, Spjuth O, Willighagen EL, Wikberg JE.

    BMC Bioinformatics. 2009 Sep 4;10:279.

    PMID:
    19732427
    [PubMed - indexed for MEDLINE]
    Free PMC Article
    13.

    Novel approach to evolutionary neural network based descriptor selection and QSAR model development.

    Debeljak Z, Marohnić V, Srecnik G, Medić-Sarić M.

    J Comput Aided Mol Des. 2005 Dec;19(12):835-55. Epub 2006 Apr 11.

    PMID:
    16607572
    [PubMed - indexed for MEDLINE]
    14.

    Bioclipse: an open source workbench for chemo- and bioinformatics.

    Spjuth O, Helmus T, Willighagen EL, Kuhn S, Eklund M, Wagener J, Murray-Rust P, Steinbeck C, Wikberg JE.

    BMC Bioinformatics. 2007 Feb 22;8:59.

    PMID:
    17316423
    [PubMed - indexed for MEDLINE]
    Free PMC Article
    15.

    QSAR--how good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets.

    Gedeck P, Rohde B, Bartels C.

    J Chem Inf Model. 2006 Sep-Oct;46(5):1924-36.

    PMID:
    16995723
    [PubMed - indexed for MEDLINE]
    16.

    XML-BSPM: an XML format for storing Body Surface Potential Map recordings.

    Bond RR, Finlay DD, Nugent CD, Moore G.

    BMC Med Inform Decis Mak. 2010 May 14;10:28.

    PMID:
    20470392
    [PubMed - indexed for MEDLINE]
    Free PMC Article
    17.

    Seahawk: moving beyond HTML in Web-based bioinformatics analysis.

    Gordon PM, Sensen CW.

    BMC Bioinformatics. 2007 Jun 18;8:208.

    PMID:
    17577405
    [PubMed - indexed for MEDLINE]
    Free PMC Article
    18.

    Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques.

    Roy K, Roy PP.

    Eur J Med Chem. 2009 May;44(5):1941-51. Epub 2008 Dec 3.

    PMID:
    19110342
    [PubMed - indexed for MEDLINE]
    19.

    Hybrid-genetic algorithm based descriptor optimization and QSAR models for predicting the biological activity of Tipranavir analogs for HIV protease inhibition.

    Reddy AS, Kumar S, Garg R.

    J Mol Graph Model. 2010 Jun;28(8):852-62. Epub 2010 Mar 24.

    PMID:
    20399695
    [PubMed - indexed for MEDLINE]
    Free PMC Article
    20.

    MeltDB: a software platform for the analysis and integration of metabolomics experiment data.

    Neuweger H, Albaum SP, Dondrup M, Persicke M, Watt T, Niehaus K, Stoye J, Goesmann A.

    Bioinformatics. 2008 Dec 1;24(23):2726-32. Epub 2008 Sep 2.

    PMID:
    18765459
    [PubMed - indexed for MEDLINE]
    Free Article

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