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Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB).ORCID-id: 0000-0003-4158-4148
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). Uppsala University. (Linnaeus Ctr Biomat Chem, BMC;BBCL)ORCID-id: 0000-0002-0407-6542
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). (CCBG;PPL;Linnaeus Ctr Biomat Chem, BMC)ORCID-id: 0000-0002-7392-0591
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB).
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2014 (engelsk)Inngår i: International Journal of Molecular Sciences, ISSN 1422-0067, E-ISSN 1422-0067, Vol. 15, nr 10, s. 18162-18174Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2014. Vol. 15, nr 10, s. 18162-18174
Emneord [en]
k-nearest neighbor (k-NN), Munro database, genetic algorithm (GA), acute toxicity (LD50)
HSV kategori
Forskningsprogram
Kemi, Organisk kemi
Identifikatorer
URN: urn:nbn:se:lnu:diva-39262DOI: 10.3390/ijms151018162ISI: 000344457200032Scopus ID: 2-s2.0-84907834013OAI: oai:DiVA.org:lnu-39262DiVA, id: diva2:782306
Tilgjengelig fra: 2015-01-20 Laget: 2015-01-20 Sist oppdatert: 2018-11-02bibliografisk kontrollert

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Chavan, SwapnilNicholls, Ian A.Karlsson, Björn C. G.Rosengren, Annika M.

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