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Using conformal prediction to prioritize compound synthesis in drug discovery
Predictive Compound ADME & Safety, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, Sweden.
Predictive Compound ADME & Safety, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, Sweden.
Department of Computer and Systems Sciences, Stockholm University, Sweden.
Department of Information Technology, University of Borås, Sweden.
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2017 (English)In: Proceedings of Machine Learning Research: Volume 60: Conformal and Probabilistic Prediction and Applications, 13-16 June 2017, Stockholm, Sweden / [ed] Alex Gammerman, Vladimir Vovk, Zhiyuan Luo, and Harris Papadopoulos, 2017, p. 174-184Conference paper, Published paper (Refereed)
Abstract [en]

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.

Place, publisher, year, edition, pages
2017. p. 174-184
Keyword [en]
Drug discovery, Conformal Prediction, ADME properties, Decision support
National Category
Computer Sciences
Identifiers
URN: urn:nbn:se:kth:diva-221445OAI: oai:DiVA.org:kth-221445DiVA, id: diva2:1175353
Conference
The 6th Symposium on Conformal and Probabilistic Prediction with Applications, (COPA 2017), 13-16 June, 2017, Stockholm, Sweden
Note

QC 20180122

Available from: 2018-01-17 Created: 2018-01-17 Last updated: 2018-01-22Bibliographically approved

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