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Towards Global QSAR...
Towards Global QSAR Model Building for Acute Toxicity : Munro Database Case Study
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- Chavan, Swapnil (author)
- Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Linnaeus Ctr Biomat Chem, BMC
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- Nicholls, Ian A. (author)
- Uppsala universitet,Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Uppsala University,Linnaeus Ctr Biomat Chem, BMC;BBCL,Institutionen för kemi - BMC
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- Karlsson, Björn C. G. (author)
- Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),CCBG;PPL;Linnaeus Ctr Biomat Chem, BMC
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- Rosengren, Annika M. (author)
- Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Linnaeus Ctr Biomat Chem, BMC
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- Ballabio, Davide (author)
- University of Milano-Bicocca, Italy
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- Consonni, Viviana (author)
- University of Milano-Bicocca, Italy
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- Todeschini, Roberto (author)
- University of Milano-Bicocca, Italy
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(creator_code:org_t)
- 2014-10-09
- 2014
- English.
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In: International Journal of Molecular Sciences. - : MDPI AG. - 1661-6596 .- 1422-0067. ; 15:10, s. 18162-18174
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Abstract
Subject headings
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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
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- k-nearest neighbor (k-NN)
- Munro database
- genetic algorithm (GA)
- acute toxicity (LD50)
- Organic Chemistry
- Organisk kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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