CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

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CERAPP : Collaborative Estrogen Receptor Activity Prediction Project

Mansouri, Kamel (författare): National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA

Abdelaziz, Ahmed (författare): Institute of Structural Biology, Helmholtz Zentrum Muenchen – German Research Center for Environmental Health (GmbH), Munich, Germany

Rybacka, Aleksandra (författare): Umeå universitet,Kemiska institutionen

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Roncaglioni, Alessandra (författare): Environmental Chemistry and Toxicology Laboratory, IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy

Tropsha, Alexander (författare): Laboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA

Varnek, Alexandre (författare): Laboratoire de Chemoinformatique, University of Strasbourg, Strasbourg, France

Zakharov, Alexey (författare): National Cancer Institute, National Institutes of Health, Bethesda, Maryland, USA

Worth, Andrew (författare): Institute for Health and Consumer Protection (IHCP), Joint Research Centre of the European Commission in Ispra, Ispra, Italy

Richard, Ann M. (författare): National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA

Grulke, Christopher M. (författare): National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA

Trisciuzzi, Daniela (författare): Department of Pharmacy-Drug Sciences, University of Bari, Bari, Italy

Fourches, Denis (författare): Laboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA

Horvath, Dragos (författare): Laboratoire de Chemoinformatique, University of Strasbourg, Strasbourg, France

Benfenati, Emilio (författare): Environmental Chemistry and Toxicology Laboratory, IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy

Muratov, Eugene (författare): Laboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA

Wedebye, Eva Bay (författare): National Food Institute, Division of Toxicology and Risk Assessment, Technical University of Denmark, Copenhagen, Denmark

Grisoni, Francesca (författare): Milano Chemometrics and QSAR Research Group, University of Milano-Bicocca, Milan, Italy

Mangiatordi, Giuseppe F. (författare): Department of Pharmacy-Drug Sciences, University of Bari, Bari, Italy

Incisivo, Giuseppina M. (författare): Environmental Chemistry and Toxicology Laboratory, IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy

Hong, Huixiao (författare): National Center for Toxicological Research, Division of Bioinformatics and Biostatistics, U.S. Food and Drug Administration, Jefferson, Arizona, USA

Ng, Hui W. (författare): National Center for Toxicological Research, Division of Bioinformatics and Biostatistics, U.S. Food and Drug Administration, Jefferson, Arizona, USA

Tetko, Igor V. (författare): Institute of Structural Biology, Helmholtz Zentrum Muenchen – German Research Center for Environmental Health (GmbH), Munich, Germany

Balabin, Ilya (författare): High Performance Computing, Lockheed Martin, Research Triangle Park, North Carolina, USA

Kancherla, Jayaram (författare): National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA

Shen, Jie (författare): Research Institute for Fragrance Materials, Inc., Woodcliff Lake, New Jersey, USA

Burton, Julien (författare): Institute for Health and Consumer Protection (IHCP), Joint Research Centre of the European Commission in Ispra, Ispra, Italy

Nicklaus, Marc (författare): National Cancer Institute, National Institutes of Health, Bethesda, Maryland, USA

Cassotti, Matteo (författare): Milano Chemometrics and QSAR Research Group, University of Milano-Bicocca, Milan, Italy

Nikolov, Nikolai G. (författare): National Food Institute, Division of Toxicology and Risk Assessment, Technical University of Denmark, Copenhagen, Denmark

Nicolotti, Orazio (författare): Department of Pharmacy-Drug Sciences, University of Bari, Bari, Italy

Andersson, Patrik L. (författare): Umeå universitet,Kemiska institutionen

Zang, Qingda (författare): Integrated Laboratory Systems, Inc., Research Triangle Park, North Carolina, USA

Politi, Regina (författare): Laboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA

Beger, Richard D. (författare): National Center for Toxicological Research, Division of Systems Biology, U.S. Food and Drug Administration, Jefferson, Arizona, USA

Todeschini, Roberto (författare): Milano Chemometrics and QSAR Research Group, University of Milano-Bicocca, Milan, Italy

Huang, Ruili (författare): National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, Maryland, USA

Farag, Sherif (författare): Laboratory for Molecular Modeling, University of North Carolina, Chapel Hill, North Carolina, USA

Rosenberg, Sine A. (författare): National Food Institute, Division of Toxicology and Risk Assessment, Technical University of Denmark, Copenhagen, Denmark

Slavov, Svetoslav (författare): National Center for Toxicological Research, Division of Systems Biology, U.S. Food and Drug Administration, Jefferson, Arizona, USA

Hu, Xin (författare): National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, Maryland, USA

Judson, Richard S. (författare): National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA

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National Center for Computational Toxicology, US. Environmental Protection Agency, Research Triangle Park, North Carolina, USA Institute of Structural Biology, Helmholtz Zentrum Muenchen – German Research Center for Environmental Health (GmbH), Munich, Germany (creator_code:org_t)

Environmental Health Perspectives, 2016
2016
Engelska.
Ingår i: Journal of Environmental Health Perspectives. - : Environmental Health Perspectives. - 0091-6765 .- 1552-9924. ; 124:7, s. 1023-1033

Relaterad länk:: https://doi.org/10.1...; visa fler...; https://umu.diva-por... (primary) (Raw object); https://ehp.niehs.ni...; https://urn.kb.se/re...; https://doi.org/10.1...; visa färre...

Tidskriftsartikel (refereegranskat)

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BACKGROUND: Humans are exposed to thousands of man-made chemicals in the environment. Some chemicals mimic natural endocrine hormones and, thus, have the potential to be endocrine disruptors. Most of these chemicals have never been tested for their ability to interact with the estrogen receptor (ER). Risk assessors need tools to prioritize chemicals for evaluation in costly in vivo tests, for instance, within the U.S. EPA Endocrine Disruptor Screening Program. OBJECTIVES: We describe a large-scale modeling project called CERAPP (Collaborative Estrogen Receptor Activity Prediction Project) and demonstrate the efficacy of using predictive computational models trained on high-throughput screening data to evaluate thousands of chemicals for ER-related activity and prioritize them for further testing. METHODS: CERAPP combined multiple models developed in collaboration with 17 groups in the United States and Europe to predict ER activity of a common set of 32,464 chemical structures. Quantitative structure-activity relationship models and docking approaches were employed, mostly using a common training set of 1,677 chemical structures provided by the U.S. EPA, to build a total of 40 categorical and 8 continuous models for binding, agonist, and antagonist ER activity. All predictions were evaluated on a set of 7,522 chemicals curated from the literature. To overcome the limitations of single models, a consensus was built by weighting models on scores based on their evaluated accuracies. RESULTS: Individual model scores ranged from 0.69 to 0.85, showing high prediction reliabilities. Out of the 32,464 chemicals, the consensus model predicted 4,001 chemicals (12.3%) as high priority actives and 6,742 potential actives (20.8%) to be considered for further testing.CONCLUSION: This project demonstrated the possibility to screen large libraries of chemicals using a consensus of different in silico approaches. This concept will be applied in future projects related to other end points.

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Av författaren/redakt...: Mansouri, Kamel; Abdelaziz, Ahmed; Rybacka, Aleksan ...; Roncaglioni, Ale ...; Tropsha, Alexand ...; Varnek, Alexandr ...; visa fler...; Zakharov, Alexey; Worth, Andrew; Richard, Ann M.; Grulke, Christop ...; Trisciuzzi, Dani ...; Fourches, Denis; Horvath, Dragos; Benfenati, Emili ...; Muratov, Eugene; Wedebye, Eva Bay; Grisoni, Frances ...; Mangiatordi, Giu ...; Incisivo, Giusep ...; Hong, Huixiao; Ng, Hui W.; Tetko, Igor V.; Balabin, Ilya; Kancherla, Jayar ...; Shen, Jie; Burton, Julien; Nicklaus, Marc; Cassotti, Matteo; Nikolov, Nikolai ...; Nicolotti, Orazi ...; Andersson, Patri ...; Zang, Qingda; Politi, Regina; Beger, Richard D ...; Todeschini, Robe ...; Huang, Ruili; Farag, Sherif; Rosenberg, Sine ...; Slavov, Svetosla ...; Hu, Xin; Judson, Richard ...; visa färre...

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Av lärosätet: Umeå universitet

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CERAPP : Collaborative Estrogen Receptor Activity Prediction Project

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