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Molecular Informatics
Article . 2018 . Peer-reviewed
License: CC BY
Data sources: Crossref
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Molecular Informatics
Article
License: CC BY
Data sources: UnpayWall
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PubMed Central
Article . 2018
Data sources: PubMed Central
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Data Curation can Improve the Prediction Accuracy of Metabolic Intrinsic Clearance

Authors: Tsuyoshi Esaki; Reiko Watanabe; Hitoshi Kawashima; Rikiya Ohashi; Yayoi Natsume‐Kitatani; Chioko Nagao; Kenji Mizuguchi;

Data Curation can Improve the Prediction Accuracy of Metabolic Intrinsic Clearance

Abstract

AbstractA key consideration at the screening stages of drug discovery is in vitro metabolic stability, often measured in human liver microsomes. Computational prediction models can be built using a large quantity of experimental data available from public databases, but these databases typically contain data measured using various protocols in different laboratories, raising the issue of data quality. In this study, we retrieved the intrinsic clearance (CLint) measurements from an open database and performed extensive manual curation. Then, chemical descriptors were calculated using freely available software, and prediction models were built using machine learning algorithms. The models trained on the curated data showed better performance than those trained on the non‐curated data and achieved performance comparable to previously published models, showing the importance of manual curation in data preparation. The curated data were made available, to make our models fully reproducible.

Keywords

Hepatobiliary Elimination, Machine Learning, Metabolic Clearance Rate, Drug Discovery, Microsomes, Liver, Humans, Full Papers, Databases, Chemical

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
32
Top 10%
Top 10%
Top 10%
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