NDLI: QSAR classification of metabolic activation of chemicals into covalently reactive species

Content Provider	SpringerLink
Author	Liew, Chin Yee Pan, Chuen Tan, Andre Ang, Ke Xin Magneline Yap, Chun Wei
Copyright Year	2012
Abstract	Metabolic activation of chemicals into covalently reactive species might lead to toxicological consequences such as tissue necrosis, carcinogenicity, teratogenicity, or immune-mediated toxicities. Early prediction of this undesirable outcome can help in selecting candidates with increased chance of success, thus, reducing attrition at all stages of drug development. The ensemble modelling of mixed features was used for the development of a model to classify the metabolic activation of chemicals into covalently reactive species. The effects of the quality of base classifiers and performance measure for sorting were examined. An ensemble model of 13 naive Bayes classifiers was built from a diverse set of 1,479 compounds. The ensemble model was validated internally with five-fold cross validation and it has achieved sensitivity of 67.4% and specificity of 93.4% when tested on the training set. The final ensemble model was made available for public use.
Starting Page	389
Ending Page	400
Page Count	12
File Format	PDF
ISSN	13811991
Journal	Molecular Diversity
Volume Number	16
Issue Number	2
e-ISSN	1573501X
Language	English
Publisher	Springer Netherlands
Publisher Date	2012-02-28
Publisher Place	Dordrecht
Access Restriction	Subscribed
Subject Keyword	QSAR QSTR Ensemble Toxicity Reactive metabolite Prediction Screening software Polymer Sciences Organic Chemistry Biochemistry Pharmacy
Content Type	Text
Resource Type	Article
Subject	Drug Discovery Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry Organic Chemistry Molecular Biology Medicine

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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7	National Digital Libarray of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
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