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Improvement of quan...
Improvement of quantitative structure-activity relationship (QSAR) tools for predicting Ames mutagenicity : outcomes of the Ames/QSAR International Challenge Project
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- Honma, Masamitsu (author)
- Division of Genetics and Mutagenesis, National Institute of Health Sciences, Kawasaki Ku, Japan
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- Kitazawa, Airi (author)
- Division of Genetics and Mutagenesis, National Institute of Health Sciences, Kawasaki Ku, Japan
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- Cayley, Alex (author)
- Lhasa Limited, Leeds, England
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- Williams, Richard V. (author)
- Lhasa Limited, Leeds, England
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- Barber, Chris (author)
- Lhasa Limited, Leeds, England
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- Hanser, Thierry (author)
- Lhasa Limited, Leeds, England
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- Saiakhov, Roustem (author)
- MultiCASE Inc., Beachwood, USA
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- Chakravarti, Suman (author)
- MultiCASE Inc., Beachwood, USA
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- Myatt, Glenn J. (author)
- Leadscope Inc., Columbus, USA
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- Cross, Kevin P. (author)
- Leadscope Inc., Columbus, USA,Laboratory of Mathematical Chemistry, As Zlatarov University, Bourgas, Bulgaria
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- Benfenati, Emilio (author)
- Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy
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- Raitano, Giuseppa (author)
- Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy
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- Mekenyan, Ovanes (author)
- Laboratory of Mathematical Chemistry, As Zlatarov University, Bourgas, Bulgaria
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Petkov, Petko (author)
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- Bossa, Cecilia (author)
- Istituto Superiore di Sanita', Rome, Italy
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- Benigni, Romualdo (author)
- Istituto Superiore di Sanita', Rome, Italy; Alpha-Pretox, Rome, Italy
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- Battistelli, Chiara Laura (author)
- Istituto Superiore di Sanita', Rome, Italy
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- Giuliani, Alessandro (author)
- Istituto Superiore di Sanita', Rome, Italy
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- Tcheremenskaia, Olga (author)
- Istituto Superiore di Sanita', Rome, Italy
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- DeMeo, Christine (author)
- Prous Institute, Barcelona, Spain
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- Norinder, Ulf (author)
- Stockholms universitet,Institutionen för data- och systemvetenskap,Swetox, Karolinska Institutet, Sweden,Unit of Toxicology Sciences, Karolinska Institute, Södertälje, Sweden; Department of Computer and Systems Sciences, Stockholm University, Kista, Sweden
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- Koga, Hiromi (author)
- Fujitsu Kyushu Systems Limited, Fukuoka, Japan
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- Jose, Ciloy (author)
- Fujitsu Kyushu Systems Limited, Fukuoka, Japan
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- Jeliazkova, Nina (author)
- IdeaConsult Ltd., Sofia, Bulgaria
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- Kochev, Nikolay (author)
- IdeaConsult Ltd., Sofia, Bulgaria; Department of Analytical Chemistry and Computer Chemistry, University of Plovdiv, Plovdiv, Bulgaria
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- Paskaleva, Vesselina (author)
- Department of Analytical Chemistry and Computer Chemistry, University of Plovdiv, Plovdiv, Bulgaria
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- Yang, Chihae (author)
- Molecular Networks GmbH, Nürnberg, Germany; Altamira LLC, Columbus, USA
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- Daga, Pankaj R. (author)
- Simulations Plus Inc., Lancaster, USA
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- Clark, Robert D. (author)
- Simulations Plus Inc., Lancaster, USA
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- Rathman, James (author)
- Molecular Networks GmbH, Nürnberg, Germany; Altamira LLC, Columbus, USA; Ohio State University, Columbus, USA
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(creator_code:org_t)
- 2018-10-23
- 2019
- English.
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In: Mutagenesis. - Oxford : Oxford University Press (OUP). - 0267-8357 .- 1464-3804. ; 34:1, s. 3-16
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Abstract
Subject headings
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- The International Conference on Harmonization (ICH) M7 guideline allows the use of in silico approaches for predicting Ames mutagenicity for the initial assessment of impurities in pharmaceuticals. This is the first international guideline that addresses the use of quantitative structure-activity relationship (QSAR) models in lieu of actual toxicological studies for human health assessment. Therefore, QSAR models for Ames mutagenicity now require higher predictive power for identifying mutagenic chemicals. To increase the predictive power of QSAR models, larger experimental datasets from reliable sources are required. The Division of Genetics and Mutagenesis, National Institute of Health Sciences (DGM/NIHS) of Japan recently established a unique proprietary Ames mutagenicity database containing 12140 new chemicals that have not been previously used for developing QSAR models. The DGM/NIHS provided this Ames database to QSAR vendors to validate and improve their QSAR tools. The Ames/QSAR International Challenge Project was initiated in 2014 with 12 QSAR vendors testing 17 QSAR tools against these compounds in three phases. We now present the final results. All tools were considerably improved by participation in this project. Most tools achieved >50% sensitivity (positive prediction among all Ames positives) and predictive power (accuracy) was as high as 80%, almost equivalent to the inter-laboratory reproducibility of Ames tests. To further increase the predictive power of QSAR tools, accumulation of additional Ames test data is required as well as re-evaluation of some previous Ames test results. Indeed, some Ames-positive or Ames-negative chemicals may have previously been incorrectly classified because of methodological weakness, resulting in false-positive or false-negative predictions by QSAR tools. These incorrect data hamper prediction and are a source of noise in the development of QSAR models. It is thus essential to establish a large benchmark database consisting only of well-validated Ames test results to build more accurate QSAR models.
Subject headings
- 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)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
Keyword
- quantitative structure-activity relationship
- mutagenic effect
- datasets
Publication and Content Type
- ref (subject category)
- art (subject category)
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To the university's database
- By the author/editor
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Honma, Masamitsu
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Kitazawa, Airi
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Cayley, Alex
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Williams, Richar ...
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Barber, Chris
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Hanser, Thierry
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show more...
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Saiakhov, Rouste ...
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Chakravarti, Sum ...
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Myatt, Glenn J.
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Cross, Kevin P.
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Benfenati, Emili ...
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Raitano, Giusepp ...
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Mekenyan, Ovanes
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Petkov, Petko
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Bossa, Cecilia
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Benigni, Romuald ...
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Battistelli, Chi ...
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Giuliani, Alessa ...
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Tcheremenskaia, ...
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DeMeo, Christine
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Norinder, Ulf
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Koga, Hiromi
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Jose, Ciloy
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Jeliazkova, Nina
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Kochev, Nikolay
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Paskaleva, Vesse ...
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Yang, Chihae
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Daga, Pankaj R.
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Clark, Robert D.
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Rathman, James
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- About the subject
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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 HEAL ...
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and Basic Medicine
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and Pharmacology and ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Computer and Inf ...
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and Bioinformatics
- Articles in the publication
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Mutagenesis
- By the university
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Stockholm University
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Örebro University
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Karolinska Institutet