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Towards Global QSAR...
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Chavan, SwapnilLinnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Linnaeus Ctr Biomat Chem, BMC
(author)
Towards Global QSAR Model Building for Acute Toxicity : Munro Database Case Study
- Article/chapterEnglish2014
Publisher, publication year, extent ...
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2014-10-09
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MDPI AG,2014
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:lnu-39262
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https://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-39262URI
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https://doi.org/10.3390/ijms151018162DOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-239595URI
Supplementary language notes
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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A series of 436 Munro database chemicals were studied with respect to their corresponding experimental LD50 values to investigate the possibility of establishing a global QSAR model for acute toxicity. Dragon molecular descriptors were used for the QSAR model development and genetic algorithms were used to select descriptors better correlated with toxicity data. Toxic values were discretized in a qualitative class on the basis of the Globally Harmonized Scheme: the 436 chemicals were divided into 3 classes based on their experimental LD50 values: highly toxic, intermediate toxic and low to non-toxic. The k-nearest neighbor (k-NN) classification method was calibrated on 25 molecular descriptors and gave a non-error rate (NER) equal to 0.66 and 0.57 for internal and external prediction sets, respectively. Even if the classification performances are not optimal, the subsequent analysis of the selected descriptors and their relationship with toxicity levels constitute a step towards the development of a global QSAR model for acute toxicity.
Subject headings and genre
Added entries (persons, corporate bodies, meetings, titles ...)
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Nicholls, Ian A.Uppsala universitet,Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Uppsala University,Linnaeus Ctr Biomat Chem, BMC;BBCL,Institutionen för kemi - BMC(Swepub:uu)ianni101
(author)
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Karlsson, Björn C. G.Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),CCBG;PPL;Linnaeus Ctr Biomat Chem, BMC(Swepub:lnu)hkabj
(author)
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Rosengren, Annika M.Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Linnaeus Ctr Biomat Chem, BMC(Swepub:lnu)uanan
(author)
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Ballabio, DavideUniversity of Milano-Bicocca, Italy
(author)
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Consonni, VivianaUniversity of Milano-Bicocca, Italy
(author)
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Todeschini, RobertoUniversity of Milano-Bicocca, Italy
(author)
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LinnéuniversitetetInstitutionen för kemi och biomedicin (KOB)
(creator_code:org_t)
Related titles
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In:International Journal of Molecular Sciences: MDPI AG15:10, s. 18162-181741661-65961422-0067
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