CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds
Publication Date
January 25, 2018
Authors
Alexey A. Lagunin, Varvara I. Dubovskaja, Anastasia V. Rudik, Pavel V. Pogodin, et al
Volume
13
Issue
1
Pages
e0191838
DOI
https://dx.plos.org/10.1371/journal.pone.0191838
Publisher URL
http://journals.plos.org/plosone/article?id=10.1371%2Fjournal.pone.0191838
Scopus
85041080000
Mendeley
http://www.mendeley.com/research/clcpred-freely-available-webservice-silico-prediction-human-cell-line-cytotoxicity-druglike-compound
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Mendeley | Further Information

{"title"=>"CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds", "type"=>"journal", "authors"=>[{"first_name"=>"Alexey A.", "last_name"=>"Lagunin", "scopus_author_id"=>"6602271875"}, {"first_name"=>"Varvara I.", "last_name"=>"Dubovskaja", "scopus_author_id"=>"57195625250"}, {"first_name"=>"Anastasia V.", "last_name"=>"Rudik", "scopus_author_id"=>"6603691745"}, {"first_name"=>"Pavel V.", "last_name"=>"Pogodin", "scopus_author_id"=>"56183802300"}, {"first_name"=>"Dmitry S.", "last_name"=>"Druzhilovskiy", "scopus_author_id"=>"57193421529"}, {"first_name"=>"Tatyana A.", "last_name"=>"Gloriozova", "scopus_author_id"=>"6701602170"}, {"first_name"=>"Dmitry A.", "last_name"=>"Filimonov", "scopus_author_id"=>"7003288016"}, {"first_name"=>"Narahari G.", "last_name"=>"Sastry", "scopus_author_id"=>"16643726400"}, {"first_name"=>"Vladimir V.", "last_name"=>"Poroikov", "scopus_author_id"=>"7004294720"}], "year"=>2018, "source"=>"PLoS ONE", "identifiers"=>{"sgr"=>"85041080000", "doi"=>"10.1371/journal.pone.0191838", "pui"=>"620325764", "pmid"=>"29370280", "scopus"=>"2-s2.0-85041080000", "issn"=>"19326203", "isbn"=>"1111111111"}, "id"=>"58e91493-8ae5-318b-9fde-1ae18a44b42e", "abstract"=>"© 2018 Lagunin et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, p rovided the original author and source are credited. In silico methods of phenotypic screening are necessary to reduce the time and cost of the experimental in vivo screening of anticancer agents through dozens of millions of natural and synthetic chemical compounds. We used the previously developed PASS (Prediction of Activity Spectra for Substances) algorithm to create and validate the classification SAR models for predicting the cytotoxicity of chemicals against different types of human cell lines using ChEMBL experimental data. A training set from 59,882 structures of compounds was created based on the experimental data (IG50, IC50, and %inhibition values) from ChEMBL. The average accuracy of prediction (AUC) calculated by leave-one-out and a 20- fold cross-validation procedure during the training was 0.930 and 0.927 for 278 cancer cell lines, respectively, and 0.948 and 0.947 for cytotoxicity prediction for 27 normal cell lines, respectively. Using the given SAR models, we developed a freely available web-service for cell-line cytotoxicity profile prediction (CLC-Pred: Cell-Line Cytotoxicity Predictor) based on the following structural formula.", "link"=>"http://www.mendeley.com/research/clcpred-freely-available-webservice-silico-prediction-human-cell-line-cytotoxicity-druglike-compound", "reader_count"=>4, "reader_count_by_academic_status"=>{"Student > Ph. D. Student"=>2, "Other"=>1, "Lecturer"=>1}, "reader_count_by_user_role"=>{"Student > Ph. D. Student"=>2, "Other"=>1, "Lecturer"=>1}, "reader_count_by_subject_area"=>{"Engineering"=>1, "Biochemistry, Genetics and Molecular Biology"=>1, "Agricultural and Biological Sciences"=>1, "Pharmacology, Toxicology and Pharmaceutical Science"=>1}, "reader_count_by_subdiscipline"=>{"Engineering"=>{"Engineering"=>1}, "Agricultural and Biological Sciences"=>{"Agricultural and Biological Sciences"=>1}, "Biochemistry, Genetics and Molecular Biology"=>{"Biochemistry, Genetics and Molecular Biology"=>1}, "Pharmacology, Toxicology and Pharmaceutical Science"=>{"Pharmacology, Toxicology and Pharmaceutical Science"=>1}}, "group_count"=>1}

Scopus | Further Information

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