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Using conformal pre...
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Ahlberg, ErnstPredictive Compound ADME & Safety, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
(author)
Using conformal prediction to prioritize compound synthesis in drug discovery
- Article/chapterEnglish2017
Publisher, publication year, extent ...
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Stockholm :Machine Learning Research,2017
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electronicrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:oru-83156
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https://urn.kb.se/resolve?urn=urn:nbn:se:oru:diva-83156URI
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-221445URI
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https://urn.kb.se/resolve?urn=urn:nbn:se:hj:diva-38124URI
Supplementary language notes
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Language:English
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Summary in:English
Part of subdatabase
Classification
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Subject category:ref swepub-contenttype
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Subject category:kon swepub-publicationtype
Notes
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QC 20180122
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The choice of how much money and resources to spend to understand certain problems is of high interest in many areas. This work illustrates how computational models can be more tightly coupled with experiments to generate decision data at lower cost without reducing the quality of the decision. Several different strategies are explored to illustrate the trade off between lowering costs and quality in decisions.AUC is used as a performance metric and the number of objects that can be learnt from is constrained. Some of the strategies described reach AUC values over 0.9 and outperforms strategies that are more random. The strategies that use conformal predictor p-values show varying results, although some are top performing.The application studied is taken from the drug discovery process. In the early stages of this process compounds, that potentially could become marketed drugs, are being routinely tested in experimental assays to understand the distribution and interactions in humans.
Subject headings and genre
Added entries (persons, corporate bodies, meetings, titles ...)
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Winiwarter, SusannePredictive Compound ADME & Safety, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
(author)
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Boström, HenrikDepartment of Computer and Systems Sciences, Stockholm University, Sweden(Swepub:kth)u1r0rr47
(author)
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Linusson, HenrikDepartment of Information Technology, University of Borås, Sweden
(author)
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Löfström, TuveJönköping University,Jönköping AI Lab (JAIL),Department of Information Technology, University of Borås, Sweden(Swepub:hj)loftuw
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Norinder, Ulf,1956-Swetox, Karolinska Institutet, Unit of Toxicology Sciences, Stockholm, Sweden(Swepub:oru)unr
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Johansson, UlfJönköping University,Jönköping AI Lab (JAIL),Department of Information Technology, University of Borås, Sweden(Swepub:hj)johulf
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Engkvist, OlaExternal Sciences, Discovery Sciences, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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Hammar, OscarQuantitative Biology, Discovery Sciences, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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Bendtsen, ClausQuantitative Biology, Discovery Sciences, AstraZeneca IMED Biotech Unit, Cambridge, England,Quantitative Biology, Discovery Sciences, AstraZeneca IMED Biotech Unit, Cambridge, UK
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Carlsson, LarsQuantitative Biology, Discovery Sciences, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
(author)
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Predictive Compound ADME & Safety, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, SwedenDepartment of Computer and Systems Sciences, Stockholm University, Sweden
(creator_code:org_t)
Related titles
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In:Proceedings of Machine Learning ResearchStockholm : Machine Learning Research, s. 174-184
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To the university's database
- By the author/editor
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Ahlberg, Ernst
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Winiwarter, Susa ...
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Boström, Henrik
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Linusson, Henrik
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Löfström, Tuve
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Norinder, Ulf, 1 ...
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show more...
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Johansson, Ulf
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Engkvist, Ola
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Hammar, Oscar
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Bendtsen, Claus
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Carlsson, Lars
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Computer and Inf ...
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and Computer Science ...
- Articles in the publication
- Proceedings of M ...
- By the university
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Örebro University
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Royal Institute of Technology
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Jönköping University