Tox21Challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugs
Tens of thousands of chemicals with poorly understood biological properties are released into the environment each day. High-throughput screening (HTS) is potentially a more efficient and cost-effective alternative to traditional toxicity tests. Using HTS, one can profile chemicals for potential ad...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2016-01-01
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| Series: | Frontiers in Environmental Science |
| Subjects: | |
| Online Access: | http://journal.frontiersin.org/Journal/10.3389/fenvs.2015.00085/full |
| _version_ | 1818391654119243776 |
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| author | Ruili eHuang Menghang eXia Dac-Trung eNguyen Tongan eZhao Srilatha eSakamuru Jinghua eZhao Sampada A Shahane Anna eRossoshek Anton eSimeonov |
| author_facet | Ruili eHuang Menghang eXia Dac-Trung eNguyen Tongan eZhao Srilatha eSakamuru Jinghua eZhao Sampada A Shahane Anna eRossoshek Anton eSimeonov |
| author_sort | Ruili eHuang |
| collection | DOAJ |
| description | Tens of thousands of chemicals with poorly understood biological properties are released into the environment each day. High-throughput screening (HTS) is potentially a more efficient and cost-effective alternative to traditional toxicity tests. Using HTS, one can profile chemicals for potential adverse effects and prioritize a manageable number for more in-depth testing. Importantly, it can provide clues to mechanism of toxicity. The Tox21 program has generated >50 million quantitative high-throughput screening (qHTS) data points. A library of several thousands of compounds, including environmental chemicals and drugs, is screened against a panel of nuclear receptor and stress response pathway assays. The National Center for Advancing Translational Sciences (NCATS) has organized an International data challenge in order to crowd-source data and build predictive toxicity models. This Challenge asks a crowd of researchers to use these data to elucidate the extent to which the interference of biochemical and cellular pathways by compounds can be inferred from chemical structure data. The data generated against the Tox21 library served as the training set for this modeling Challenge. The competition attracted participants from 18 different countries to develop computational models aimed at better predicting chemical toxicity. The winning models from nearly 400 model submissions all achieved >80% accuracy. Several models exceeded 90% accuracy, which was measured by area under the receiver operating characteristic curve (AUC-ROC). Combining the winning models with the knowledge already gained from Tox21 screening data are expected to improve the community’s ability to prioritize novel chemicals with respect to potential human health concern. |
| first_indexed | 2024-12-14T05:16:57Z |
| format | Article |
| id | doaj.art-50bc6ae40c2b463fa836c35dd1217ea0 |
| institution | Directory Open Access Journal |
| issn | 2296-665X |
| language | English |
| last_indexed | 2024-12-14T05:16:57Z |
| publishDate | 2016-01-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Environmental Science |
| spelling | doaj.art-50bc6ae40c2b463fa836c35dd1217ea02022-12-21T23:15:47ZengFrontiers Media S.A.Frontiers in Environmental Science2296-665X2016-01-01310.3389/fenvs.2015.00085167167Tox21Challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugsRuili eHuang0Menghang eXia1Dac-Trung eNguyen2Tongan eZhao3Srilatha eSakamuru4Jinghua eZhao5Sampada A Shahane6Anna eRossoshek7Anton eSimeonov8NIH National Center for Advancing Translational SciencesNIH National Center for Advancing Translational SciencesNIH National Center for Advancing Translational SciencesNIH National Center for Advancing Translational SciencesNIH National Center for Advancing Translational SciencesNIH National Center for Advancing Translational SciencesNIH National Center for Advancing Translational SciencesNIH National Center for Advancing Translational SciencesNIH National Center for Advancing Translational SciencesTens of thousands of chemicals with poorly understood biological properties are released into the environment each day. High-throughput screening (HTS) is potentially a more efficient and cost-effective alternative to traditional toxicity tests. Using HTS, one can profile chemicals for potential adverse effects and prioritize a manageable number for more in-depth testing. Importantly, it can provide clues to mechanism of toxicity. The Tox21 program has generated >50 million quantitative high-throughput screening (qHTS) data points. A library of several thousands of compounds, including environmental chemicals and drugs, is screened against a panel of nuclear receptor and stress response pathway assays. The National Center for Advancing Translational Sciences (NCATS) has organized an International data challenge in order to crowd-source data and build predictive toxicity models. This Challenge asks a crowd of researchers to use these data to elucidate the extent to which the interference of biochemical and cellular pathways by compounds can be inferred from chemical structure data. The data generated against the Tox21 library served as the training set for this modeling Challenge. The competition attracted participants from 18 different countries to develop computational models aimed at better predicting chemical toxicity. The winning models from nearly 400 model submissions all achieved >80% accuracy. Several models exceeded 90% accuracy, which was measured by area under the receiver operating characteristic curve (AUC-ROC). Combining the winning models with the knowledge already gained from Tox21 screening data are expected to improve the community’s ability to prioritize novel chemicals with respect to potential human health concern.http://journal.frontiersin.org/Journal/10.3389/fenvs.2015.00085/fullnuclear receptorQSARstress responseHTSin vitro assaypredictive model |
| spellingShingle | Ruili eHuang Menghang eXia Dac-Trung eNguyen Tongan eZhao Srilatha eSakamuru Jinghua eZhao Sampada A Shahane Anna eRossoshek Anton eSimeonov Tox21Challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugs Frontiers in Environmental Science nuclear receptor QSAR stress response HTS in vitro assay predictive model |
| title | Tox21Challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugs |
| title_full | Tox21Challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugs |
| title_fullStr | Tox21Challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugs |
| title_full_unstemmed | Tox21Challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugs |
| title_short | Tox21Challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugs |
| title_sort | tox21challenge to build predictive models of nuclear receptor and stress response pathways as mediated by exposure to environmental chemicals and drugs |
| topic | nuclear receptor QSAR stress response HTS in vitro assay predictive model |
| url | http://journal.frontiersin.org/Journal/10.3389/fenvs.2015.00085/full |
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