We describe the QSAR Workbench, a system for the building and analysis of QSAR models. The system is built around the Pipeline Pilot workflow tool and provides access to a variety of model building algorithms for both continuous and categorical data. Traditionally models are built on a one by one basis and fully exploring the model space of algorithms and descriptor subsets is a time consuming basis. The QSAR Workbench provides a framework to allow for multiple models to be built over a number of modeling algorithms, descriptor combinations and data splits (training and test sets). Methods to analyze and compare models are provided, enabling the user to select the most appropriate model. The Workbench provides a consistent set of routines for data preparation and chemistry normalization that are also applied for predictions. The Workbench provides a large degree of automation with the ability to publish preconfigured model building workflows for a variety of problem domains, whilst providing experienced users full access to the underlying parameterization if required. Methods are provided to allow for publication of selected models as web services, thus providing integration with the chemistry desktop. We describe the design and implementation of the QSAR Workbench and demonstrate its utility through application to two public domain datasets.
机构:
Walter & Eliza Hall Inst Med Res, Div Mol Med, Melbourne, Vic 3050, Australia
Univ Melbourne, Dept Med Biol, Melbourne, Vic 3050, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Blewitt, Marnie E.
;
Gendrel, Anne-Valerie
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Univ London Imperial Coll Sci Technol & Med, MRC, Ctr Clin Sci, London SW7 2AZ, England
Univ London Imperial Coll Sci Technol & Med, MRC, Fac Med, London SW7 2AZ, EnglandQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Gendrel, Anne-Valerie
;
Pang, Zhenyi
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Queensland Inst Med Res, Brisbane, Qld 4006, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Pang, Zhenyi
;
Sparrow, Duncan B.
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Univ New S Wales, Victor Chang Cardiac Res Inst, Sydney, NSW 2010, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Sparrow, Duncan B.
;
Whitelaw, Nadia
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机构:
Queensland Inst Med Res, Brisbane, Qld 4006, Australia
Univ Queensland, Sch Med, Brisbane, Qld 4072, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Whitelaw, Nadia
;
Craig, Jeffrey M.
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机构:
Murdoch Childrens Res Inst, Parkville, Vic 3052, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Craig, Jeffrey M.
;
Apedaile, Anwyn
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机构:
Univ London Imperial Coll Sci Technol & Med, MRC, Ctr Clin Sci, London SW7 2AZ, England
Univ London Imperial Coll Sci Technol & Med, MRC, Fac Med, London SW7 2AZ, EnglandQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Apedaile, Anwyn
;
Hilton, Douglas J.
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h-index: 0
机构:
Walter & Eliza Hall Inst Med Res, Div Mol Med, Melbourne, Vic 3050, Australia
Univ Melbourne, Dept Med Biol, Melbourne, Vic 3050, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Hilton, Douglas J.
;
Dunwoodie, Sally L.
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机构:Queensland Inst Med Res, Brisbane, Qld 4006, Australia
Dunwoodie, Sally L.
;
Brockdorff, Neil
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机构:
Univ London Imperial Coll Sci Technol & Med, MRC, Ctr Clin Sci, London SW7 2AZ, England
Univ London Imperial Coll Sci Technol & Med, MRC, Fac Med, London SW7 2AZ, EnglandQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Brockdorff, Neil
;
Kay, Graham F.
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Queensland Inst Med Res, Brisbane, Qld 4006, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Kay, Graham F.
;
Whitelaw, Emma
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h-index: 0
机构:
Queensland Inst Med Res, Brisbane, Qld 4006, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
机构:
Walter & Eliza Hall Inst Med Res, Div Mol Med, Melbourne, Vic 3050, Australia
Univ Melbourne, Dept Med Biol, Melbourne, Vic 3050, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Blewitt, Marnie E.
;
Gendrel, Anne-Valerie
论文数: 0引用数: 0
h-index: 0
机构:
Univ London Imperial Coll Sci Technol & Med, MRC, Ctr Clin Sci, London SW7 2AZ, England
Univ London Imperial Coll Sci Technol & Med, MRC, Fac Med, London SW7 2AZ, EnglandQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Gendrel, Anne-Valerie
;
Pang, Zhenyi
论文数: 0引用数: 0
h-index: 0
机构:
Queensland Inst Med Res, Brisbane, Qld 4006, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Pang, Zhenyi
;
Sparrow, Duncan B.
论文数: 0引用数: 0
h-index: 0
机构:
Univ New S Wales, Victor Chang Cardiac Res Inst, Sydney, NSW 2010, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Sparrow, Duncan B.
;
Whitelaw, Nadia
论文数: 0引用数: 0
h-index: 0
机构:
Queensland Inst Med Res, Brisbane, Qld 4006, Australia
Univ Queensland, Sch Med, Brisbane, Qld 4072, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Whitelaw, Nadia
;
Craig, Jeffrey M.
论文数: 0引用数: 0
h-index: 0
机构:
Murdoch Childrens Res Inst, Parkville, Vic 3052, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Craig, Jeffrey M.
;
Apedaile, Anwyn
论文数: 0引用数: 0
h-index: 0
机构:
Univ London Imperial Coll Sci Technol & Med, MRC, Ctr Clin Sci, London SW7 2AZ, England
Univ London Imperial Coll Sci Technol & Med, MRC, Fac Med, London SW7 2AZ, EnglandQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Apedaile, Anwyn
;
Hilton, Douglas J.
论文数: 0引用数: 0
h-index: 0
机构:
Walter & Eliza Hall Inst Med Res, Div Mol Med, Melbourne, Vic 3050, Australia
Univ Melbourne, Dept Med Biol, Melbourne, Vic 3050, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Hilton, Douglas J.
;
Dunwoodie, Sally L.
论文数: 0引用数: 0
h-index: 0
机构:Queensland Inst Med Res, Brisbane, Qld 4006, Australia
Dunwoodie, Sally L.
;
Brockdorff, Neil
论文数: 0引用数: 0
h-index: 0
机构:
Univ London Imperial Coll Sci Technol & Med, MRC, Ctr Clin Sci, London SW7 2AZ, England
Univ London Imperial Coll Sci Technol & Med, MRC, Fac Med, London SW7 2AZ, EnglandQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Brockdorff, Neil
;
Kay, Graham F.
论文数: 0引用数: 0
h-index: 0
机构:
Queensland Inst Med Res, Brisbane, Qld 4006, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia
Kay, Graham F.
;
Whitelaw, Emma
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h-index: 0
机构:
Queensland Inst Med Res, Brisbane, Qld 4006, AustraliaQueensland Inst Med Res, Brisbane, Qld 4006, Australia