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Conformal predictio...
Conformal prediction of HDAC inhibitors
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- Norinder, Ulf, 1956- (författare)
- Stockholms universitet,Institutionen för data- och systemvetenskap,Karolinska Institutet, Sweden
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- Jesús Naveja, J. (författare)
- Department of Pharmacy, Universidad Nacional Autónoma de México, Mexico City, Mexico; PECEM, Universidad Nacional Autónoma de México, Mexico City, Mexico; Department of Life Science Informatics, University of Bonn, Bonn, Germany
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- Lopez-Lopez, Edgar (författare)
- Department of Pharmacy, Universidad Nacional Autónoma de México, Mexico City, Mexico
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- Mucs, Dániel (författare)
- Unit of Toxicology Sciences, Karolinska Institute, Södertälje, Sweden; Unit of Work Environment Toxicology, Karolinska Institute, Stockholm, Sweden
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- Medina-Franco, José L. (författare)
- Department of Pharmacy, Universidad Nacional Autónoma de México, Mexico City, Mexico
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(creator_code:org_t)
- Taylor & Francis, 2019
- 2019
- Engelska.
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Ingår i: SAR and QSAR in environmental research (Print). - : Taylor & Francis. - 1062-936X .- 1029-046X. ; 30:4, s. 265-277
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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http://kipublication...
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Abstract
Ämnesord
Stäng
- The growing interest in epigenetic probes and drug discovery, as revealed by several epigenetic drugs in clinical use or in the lineup of the drug development pipeline, is boosting the generation of screening data. In order to maximize the use of structure-activity relationships there is a clear need to develop robust and accurate models to understand the underlying structure-activity relationship. Similarly, accurate models should be able to guide the rational screening of compound libraries. Herein we introduce a novel approach for epigenetic quantitative structure-activity relationship (QSAR) modelling using conformal prediction. As a case study, we discuss the development of models for 11 sets of inhibitors of histone deacetylases (HDACs), which are one of the major epigenetic target families that have been screened. It was found that all derived models, for every HDAC endpoint and all three significance levels, are valid with respect to predictions for the external test sets as well as the internal validation of the corresponding training sets. Furthermore, the efficiencies for the predictions are above 80% for most data sets and above 90% for four data sets at different significant levels. The findings of this work encourage prospective applications of conformal prediction for other epigenetic target data sets.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences (hsv//eng)
- NATURVETENSKAP -- Geovetenskap och miljövetenskap (hsv//swe)
- NATURAL SCIENCES -- Earth and Related Environmental Sciences (hsv//eng)
- NATURVETENSKAP -- Biologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences (hsv//eng)
Nyckelord
- conformal prediction
- epigenetic
- HDAC
- QSAR
- RDKit descriptors
- machine learning
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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