Sökning: L773:0267 8357 OR L773:1464 3804 > Improvement of quan...
Fältnamn | Indikatorer | Metadata |
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000 | 07753naa a2200829 4500 | |
001 | oai:DiVA.org:su-167688 | |
003 | SwePub | |
008 | 190402s2019 | |||||||||||000 ||eng| | |
009 | oai:DiVA.org:oru-83058 | |
009 | oai:prod.swepub.kib.ki.se:140522924 | |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1676882 URI |
024 | 7 | a https://doi.org/10.1093/mutage/gey0312 DOI |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:oru:diva-830582 URI |
024 | 7 | a http://kipublications.ki.se/Default.aspx?queryparsed=id:1405229242 URI |
040 | a (SwePub)sud (SwePub)orud (SwePub)ki | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a ref2 swepub-contenttype |
072 | 7 | a art2 swepub-publicationtype |
100 | 1 | a Honma, Masamitsuu Division of Genetics and Mutagenesis, National Institute of Health Sciences, Kawasaki Ku, Japan4 aut |
245 | 1 0 | a Improvement of quantitative structure-activity relationship (QSAR) tools for predicting Ames mutagenicity :b outcomes of the Ames/QSAR International Challenge Project |
264 | c 2018-10-23 | |
264 | 1 | a Oxford :b Oxford University Press (OUP),c 2019 |
338 | a print2 rdacarrier | |
500 | a Forskningsfinansiär: Ministry of Health, Labour and Welfare, Japan, Grant Number: H27-Chemistry-Designation-005, H28-Food-General-001, H30-Chemistry-Destination-005 | |
520 | a 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. | |
650 | 7 | a NATURVETENSKAPx Biologi0 (SwePub)1062 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Biological Sciences0 (SwePub)1062 hsv//eng |
650 | 7 | a MEDICIN OCH HÄLSOVETENSKAPx Medicinska och farmaceutiska grundvetenskaperx Farmakologi och toxikologi0 (SwePub)301022 hsv//swe |
650 | 7 | a MEDICAL AND HEALTH SCIENCESx Basic Medicinex Pharmacology and Toxicology0 (SwePub)301022 hsv//eng |
650 | 7 | a NATURVETENSKAPx Data- och informationsvetenskapx Bioinformatik0 (SwePub)102032 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Computer and Information Sciencesx Bioinformatics0 (SwePub)102032 hsv//eng |
653 | a quantitative structure-activity relationship | |
653 | a mutagenic effect | |
653 | a datasets | |
700 | 1 | a Kitazawa, Airiu Division of Genetics and Mutagenesis, National Institute of Health Sciences, Kawasaki Ku, Japan4 aut |
700 | 1 | a Cayley, Alexu Lhasa Limited, Leeds, England4 aut |
700 | 1 | a Williams, Richard V.u Lhasa Limited, Leeds, England4 aut |
700 | 1 | a Barber, Chrisu Lhasa Limited, Leeds, England4 aut |
700 | 1 | a Hanser, Thierryu Lhasa Limited, Leeds, England4 aut |
700 | 1 | a Saiakhov, Roustemu MultiCASE Inc., Beachwood, USA4 aut |
700 | 1 | a Chakravarti, Sumanu MultiCASE Inc., Beachwood, USA4 aut |
700 | 1 | a Myatt, Glenn J.u Leadscope Inc., Columbus, USA4 aut |
700 | 1 | a Cross, Kevin P.u Leadscope Inc., Columbus, USA,Laboratory of Mathematical Chemistry, As Zlatarov University, Bourgas, Bulgaria4 aut |
700 | 1 | a Benfenati, Emiliou Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy4 aut |
700 | 1 | a Raitano, Giuseppau Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milano, Italy4 aut |
700 | 1 | a Mekenyan, Ovanesu Laboratory of Mathematical Chemistry, As Zlatarov University, Bourgas, Bulgaria4 aut |
700 | 1 | a Petkov, Petko4 aut |
700 | 1 | a Bossa, Ceciliau Istituto Superiore di Sanita', Rome, Italy4 aut |
700 | 1 | a Benigni, Romualdou Istituto Superiore di Sanita', Rome, Italy; Alpha-Pretox, Rome, Italy4 aut |
700 | 1 | a Battistelli, Chiara Laurau Istituto Superiore di Sanita', Rome, Italy4 aut |
700 | 1 | a Giuliani, Alessandrou Istituto Superiore di Sanita', Rome, Italy4 aut |
700 | 1 | a Tcheremenskaia, Olgau Istituto Superiore di Sanita', Rome, Italy4 aut |
700 | 1 | a DeMeo, Christineu Prous Institute, Barcelona, Spain4 aut |
700 | 1 | a Norinder, Ulfu 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, Sweden4 aut0 (Swepub:oru)unr |
700 | 1 | a Koga, Hiromiu Fujitsu Kyushu Systems Limited, Fukuoka, Japan4 aut |
700 | 1 | a Jose, Ciloyu Fujitsu Kyushu Systems Limited, Fukuoka, Japan4 aut |
700 | 1 | a Jeliazkova, Ninau IdeaConsult Ltd., Sofia, Bulgaria4 aut |
700 | 1 | a Kochev, Nikolayu IdeaConsult Ltd., Sofia, Bulgaria; Department of Analytical Chemistry and Computer Chemistry, University of Plovdiv, Plovdiv, Bulgaria4 aut |
700 | 1 | a Paskaleva, Vesselinau Department of Analytical Chemistry and Computer Chemistry, University of Plovdiv, Plovdiv, Bulgaria4 aut |
700 | 1 | a Yang, Chihaeu Molecular Networks GmbH, Nürnberg, Germany; Altamira LLC, Columbus, USA4 aut |
700 | 1 | a Daga, Pankaj R.u Simulations Plus Inc., Lancaster, USA4 aut |
700 | 1 | a Clark, Robert D.u Simulations Plus Inc., Lancaster, USA4 aut |
700 | 1 | a Rathman, Jamesu Molecular Networks GmbH, Nürnberg, Germany; Altamira LLC, Columbus, USA; Ohio State University, Columbus, USA4 aut |
710 | 2 | a Division of Genetics and Mutagenesis, National Institute of Health Sciences, Kawasaki Ku, Japanb Lhasa Limited, Leeds, England4 org |
773 | 0 | t Mutagenesisd Oxford : Oxford University Press (OUP)g 34:1, s. 3-16q 34:1<3-16x 0267-8357x 1464-3804 |
856 | 4 | u https://doi.org/10.1093/mutage/gey031y Fulltext |
856 | 4 | u https://doi.org/10.1093/mutage/gey031 |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-167688 |
856 | 4 8 | u https://doi.org/10.1093/mutage/gey031 |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:oru:diva-83058 |
856 | 4 8 | u http://kipublications.ki.se/Default.aspx?queryparsed=id:140522924 |
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