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A large comparison ...
A large comparison of integrated SAR/QSAR models of the Ames test for mutagenicity($)
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- Benfenati, E. (author)
- Istituto di Ricerche Farmacologiche Mario Negri (IRCCS), Milano, Italy
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- Golbamaki, A. (author)
- Istituto di Ricerche Farmacologiche Mario Negri (IRCCS), Milano, Italy
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- Raitano, G. (author)
- Istituto di Ricerche Farmacologiche Mario Negri (IRCCS), Milano, Italy
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- Roncaglioni, A. (author)
- Istituto di Ricerche Farmacologiche Mario Negri (IRCCS), Milano, Italy
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- Manganelli, S. (author)
- Istituto di Ricerche Farmacologiche Mario Negri (IRCCS), Milano, Italy; Nestlé Research Center, Lausanne, Switzerland
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- Lemke, F. (author)
- KnowledgeMiner, Berlin, Germany
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- Norinder, Ulf (author)
- Stockholms universitet,Institutionen för data- och systemvetenskap,Swetox, Södertälje, Sweden; Dept of Computer and Systems Sciences, Stockholm University, Kista, Sweden
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- Lo Piparo, Elena (author)
- Nestlé Research Center, Lausanne, Switzerland
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- Honma, M. (author)
- National Institute of Health Sciences, Kawasaki, Japan
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- Manganaro, A. (author)
- KODE, Pisa, Italy
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- Gini, G. (author)
- Politecnico di Milano, Milano, Italy
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(creator_code:org_t)
- Taylor & Francis, 2018
- 2018
- English.
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In: SAR and QSAR in environmental research (Print). - : Taylor & Francis. - 1062-936X .- 1029-046X. ; 29:8, s. 591-611
- Related links:
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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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Abstract
Subject headings
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- Results from the Ames test are the first outcome considered to assess the possible mutagenicity of substances. Many QSAR models and structural alerts are available to predict this endpoint. From a regulatory point of view, the recommendation from international authorities is to consider the predictions of more than one model and to combine results in order to develop conclusions about the mutagenicity risk posed by chemicals. However, the results of those models are often conflicting, and the existing inconsistency in the predictions requires intelligent strategies to integrate them. In our study, we evaluated different strategies for combining results of models for Ames mutagenicity, starting from a set of 10 diverse individual models, each built on a dataset of around 6000 compounds. The novelty of our study is that we collected a much larger set of about 18,000 compounds and used the new data to build a family of integrated models. These integrations used probabilistic approaches, decision theory, machine learning, and voting strategies in the integration scheme. Results are discussed considering balanced or conservative perspectives, regarding the possible uses for different purposes, including screening of large collection of substances for prioritization.
Subject headings
- 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)
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Farmakologi och toxikologi (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Pharmacology and Toxicology (hsv//eng)
Keyword
- prediction of mutagenicity
- Ames test
- ensembles of models
- integrating SAR and QSAR
- naive Bayes
- Dempster-Shafer theory
- self-organizing neural networks
- GMDH
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Benfenati, E.
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Golbamaki, A.
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Raitano, G.
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Roncaglioni, A.
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Manganelli, S.
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Lemke, F.
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show more...
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Norinder, Ulf
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Lo Piparo, Elena
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Honma, M.
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Manganaro, A.
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Gini, G.
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Computer and Inf ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Earth and Relate ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Biological Scien ...
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- MEDICAL AND HEALTH SCIENCES
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MEDICAL AND HEAL ...
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and Basic Medicine
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and Pharmacology and ...
- Articles in the publication
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SAR and QSAR in ...
- By the university
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Stockholm University
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Örebro University