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Prediction of Metab...
Prediction of Metabolic Transformations using Cross Venn-ABERS Predictors
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- Arvidsson, Staffan (författare)
- Uppsala universitet,Institutionen för farmaceutisk biovetenskap,Spjuth
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- Carlsson, Lars (författare)
- AstraZeneca R&D
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- Paulo, Toccaceli (författare)
- Royal Holloway University of London
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- Spjuth, Ola, 1977- (författare)
- Uppsala universitet,Institutionen för farmaceutisk biovetenskap,Science for Life Laboratory, SciLifeLab
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(creator_code:org_t)
- 2017
- 2017
- Engelska.
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Ingår i: Conformal and Probabilistic Prediction with Applications (COPA) 2017. ; , s. 118-131
- Relaterad länk:
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http://proceedings.m...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Prediction of drug metabolism is an important topic in the drug discovery process, and we here present a study using probabilistic predictions applying Cross Venn-ABERS Predictors (CVAPs) on data for site-of-metabolism. We used a dataset of 73599 biotransformations, applied SMIRKS to define biotransformations of interest and constructed five datasets where chemical structures were represented using signatures descriptors. The results show that CVAP produces well-calibrated predictions for all datasets with good predictive capability, making CVAP an interesting method for further exploration in drug discovery applications.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
Nyckelord
- Bioinformatik
- Bioinformatics
Publikations- och innehållstyp
- ref (ämneskategori)
- kon (ämneskategori)