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Accurate Hit Estima...
Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors
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- Buendia, Ruben (författare)
- Department of Information Technology, University of Borås, Borås, Sweden
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- Kogej, Thierry (författare)
- Discovery Sciences, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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- Engkvist, Ola (författare)
- Discovery Sciences, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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- Carlsson, Lars (författare)
- Discovery Sciences, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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- Linusson, Henrik (författare)
- Department of Information Technology, University of Borås, Borås, Sweden
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- Johansson, Ulf (författare)
- Jönköping University,Jönköping AI Lab (JAIL)
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- Toccaceli, Paolo (författare)
- Department of Computer Science, Royal Holloway, University of London, Egham, Surrey, United Kingdom
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- Ahlberg, Ernst (författare)
- Data Science and AI, Drug Safety & Metabolism, AstraZeneca IMED Biotech Unit, Mölndal, Sweden
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(creator_code:org_t)
- 2019-02-06
- 2019
- Engelska.
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Ingår i: Journal of Chemical Information and Modeling. - : American Chemical Society (ACS). - 1549-9596 .- 1549-960X. ; 59:3, s. 1230-1237
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Iterative screening has emerged as a promising approach to increase the efficiency of high-throughput screening (HTS) campaigns in drug discovery. By learning from a subset of the compound library, inferences on what compounds to screen next can be made by predictive models. One of the challenges of iterative screening is to decide how many iterations to perform. This is mainly related to difficulties in estimating the prospective hit rate in any given iteration. In this article, a novel method based on Venn - ABERS predictors is proposed. The method provides accurate estimates of the number of hits retrieved in any given iteration during an HTS campaign. The estimates provide the necessary information to support the decision on the number of iterations needed to maximize the screening outcome. Thus, this method offers a prospective screening strategy for early-stage drug discovery.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Datavetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Computer Sciences (hsv//eng)
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