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Using conformal pre...
Using conformal prediction to prioritize compound synthesis in drug discovery
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- Ahlberg, Ernst (författare)
- Predictive Compound ADME & Safety, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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- Winiwarter, Susanne (författare)
- Predictive Compound ADME & Safety, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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- Boström, Henrik (författare)
- Department of Computer and Systems Sciences, Stockholm University, Sweden
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- Linusson, Henrik (författare)
- Department of Information Technology, University of Borås, Sweden
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- Löfström, Tuve (författare)
- Jönköping University,Jönköping AI Lab (JAIL),Department of Information Technology, University of Borås, Sweden
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- Norinder, Ulf, 1956- (författare)
- Swetox, Karolinska Institutet, Unit of Toxicology Sciences, Stockholm, Sweden
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- Johansson, Ulf (författare)
- Jönköping University,Jönköping AI Lab (JAIL),Department of Information Technology, University of Borås, Sweden
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- Engkvist, Ola (författare)
- External Sciences, Discovery Sciences, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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- Hammar, Oscar (författare)
- Quantitative Biology, Discovery Sciences, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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- Bendtsen, Claus (författare)
- Quantitative Biology, Discovery Sciences, AstraZeneca IMED Biotech Unit, Cambridge, England,Quantitative Biology, Discovery Sciences, AstraZeneca IMED Biotech Unit, Cambridge, UK
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- Carlsson, Lars (författare)
- Quantitative Biology, Discovery Sciences, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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(creator_code:org_t)
- Stockholm : Machine Learning Research, 2017
- 2017
- Engelska.
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Ingår i: Proceedings of Machine Learning Research. - Stockholm : Machine Learning Research. ; , s. 174-184
- Relaterad länk:
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Datavetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Computer Sciences (hsv//eng)
Nyckelord
- Drug discovery
- Conformal Prediction
- ADME properties
- Decision support
Publikations- och innehållstyp
- ref (ämneskategori)
- kon (ämneskategori)
- Av författaren/redakt...
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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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visa fler...
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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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visa färre...
- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Data och informa ...
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och Datavetenskap
- Artiklar i publikationen
- Proceedings of M ...
- Av lärosätet
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Örebro universitet
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Kungliga Tekniska Högskolan
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Jönköping University