Evidence map›Paper›PMID 32074470›Full record

ArticleEnvironmental health perspectives2020

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.

Kamel Mansouri, Nicole Kleinstreuer, Ahmed M Abdelaziz, Domenico Alberga, Vinicius M Alves, Patrik L Andersson, Carolina H Andrade, Fang Bai, Ilya Balabin, Davide Ballabio and 62 more

Open access · diamondAbstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Environmental health perspectives, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 94 papers.

0numbers the graph read from it
0cells of the map it votes in
94citing papers in PubMed
17.6field-weighted citation impact, top 1% of its field
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

94 citing papers in PubMed, 204 citations in OpenAlex.

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34 more citing papers are in PubMed but not listed here.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

72 authors at 20 institutions in 11 countries.

Kamel MansouriNational Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency (U.S. EPA), Research Triangle Park, North Carolina, USA.
Nicole KleinstreuerNational Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, USA.
Ahmed M AbdelazizTechnische Universität München, Wissenschaftszentrum Weihenstephan für Ernährung, Landnutzung und Umwelt, Department für Biowissenschaftliche Grundlagen, Weihenstephaner Steig 23, 85350 Freising, Germany.
Domenico AlbergaDepartment of Pharmacy-Drug Sciences, University of Bari, Bari, Italy.
Vinicius M AlvesLaboratory for Molecular Modeling and Drug Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, Brazil.
Patrik L AnderssonChemistry Department, Umeå University, Umeå, Sweden.
Carolina H AndradeLaboratory for Molecular Modeling and Drug Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, Brazil.
Fang BaiSchool of Pharmacy, Lanzhou University, China.
Ilya BalabinInformation Systems & Global Solutions (IS&GS), Lockheed Martin, USA.
Davide BallabioMilano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy.
Emilio BenfenatiIstituto di Ricerche Farmacologiche "Mario Negri", IRCCS, Milan, Italy.
Barun BhhataraiQSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Varese, Italy.
Scott BoyerSwedish Toxicology Sciences Research Center, Karolinska Institutet, Södertälje, Sweden.
Jingwen ChenSchool of Environmental Science and Technology, Dalian University of Technology, Dalian, China.
Viviana ConsonniMilano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy.
Sherif FaragLaboratory for Molecular Modeling, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, USA.
Denis FourchesDepartment of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, North Carolina, USA.
Alfonso T García-SosaInstitute of Chemistry, University of Tartu, Tartu, Estonia.
Paola GramaticaQSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Varese, Italy.
Francesca GrisoniMilano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy.
Chris M GrulkeNational Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency (U.S. EPA), Research Triangle Park, North Carolina, USA.
Huixiao HongDivision of Bioinformatics and Biostatistics, National Center for Toxicology Research, U.S. Food and Drug Administration, Jefferson, Arkansas, USA.
Dragos HorvathLaboratoire de Chémoinformatique-UMR7140, University of Strasbourg/CNRS, Strasbourg, France.
Xin HuNational Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA.
Ruili HuangNational Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA.
Nina JeliazkovaIdeaConsult, Ltd., Sofia, Bulgaria.
Jiazhong LiSchool of Pharmacy, Lanzhou University, China.
Xuehua LiSchool of Environmental Science and Technology, Dalian University of Technology, Dalian, China.
Huanxiang LiuSchool of Pharmacy, Lanzhou University, China.
Serena ManganelliIstituto di Ricerche Farmacologiche "Mario Negri", IRCCS, Milan, Italy.
Giuseppe F MangiatordiDepartment of Pharmacy-Drug Sciences, University of Bari, Bari, Italy.
Uko MaranInstitute of Chemistry, University of Tartu, Tartu, Estonia.
Gilles MarcouLaboratoire de Chémoinformatique-UMR7140, University of Strasbourg/CNRS, Strasbourg, France.
Todd MartinNational Risk Management Research Laboratory, U.S. EPA, Cincinnati, Ohio, USA.
Eugene MuratovLaboratory for Molecular Modeling, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, USA.
Dac-Trung NguyenNational Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA.
Orazio NicolottiDepartment of Pharmacy-Drug Sciences, University of Bari, Bari, Italy.
Nikolai G NikolovDivision of Risk Assessment and Nutrition, National Food Institute, Technical University of Denmark, Copenhagen, Denmark.
Ulf NorinderSwedish Toxicology Sciences Research Center, Karolinska Institutet, Södertälje, Sweden.
Ester PapaQSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Varese, Italy.
Michel PetitjeanComputational Modeling of Protein-Ligand Interactions (CMPLI)-INSERM UMR 8251, INSERM ERL U1133, Functional and Adaptative Biology (BFA), Universite de Paris, Paris, France.
Geven PiirInstitute of Chemistry, University of Tartu, Tartu, Estonia.
Pavel PogodinInstitute of Biomedical Chemistry IBMC, 10 Building 8, Pogodinskaya st., Moscow 119121, Russia.
Vladimir PoroikovInstitute of Biomedical Chemistry IBMC, 10 Building 8, Pogodinskaya st., Moscow 119121, Russia.
Xianliang QiaoSchool of Environmental Science and Technology, Dalian University of Technology, Dalian, China.
Ann M RichardNational Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency (U.S. EPA), Research Triangle Park, North Carolina, USA.
Alessandra RoncaglioniIstituto di Ricerche Farmacologiche "Mario Negri", IRCCS, Milan, Italy.
Patricia RuizComputational Toxicology and Methods Development Laboratory, Division of Toxicology and Human Health Sciences, Agency for Toxic Substances and Disease Registry, Centers for Disease Control and Prevention, Atlanta, Georgia, USA.
Chetan RupakhetiNational Risk Management Research Laboratory, U.S. EPA, Cincinnati, Ohio, USA.
Sugunadevi SakkiahDivision of Bioinformatics and Biostatistics, National Center for Toxicology Research, U.S. Food and Drug Administration, Jefferson, Arkansas, USA.
Alessandro SangionQSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Varese, Italy.
Karl-Werner SchrammTechnische Universität München, Wissenschaftszentrum Weihenstephan für Ernährung, Landnutzung und Umwelt, Department für Biowissenschaftliche Grundlagen, Weihenstephaner Steig 23, 85350 Freising, Germany.
Chandrabose SelvarajDivision of Bioinformatics and Biostatistics, National Center for Toxicology Research, U.S. Food and Drug Administration, Jefferson, Arkansas, USA.
Imran ShahNational Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency (U.S. EPA), Research Triangle Park, North Carolina, USA.
Sulev SildInstitute of Chemistry, University of Tartu, Tartu, Estonia.
Lixia SunDepartment of Pharmaceutical Sciences, School of Pharmacy, East China University of Science and Technology, Shanghai, China.
Olivier TaboureauComputational Modeling of Protein-Ligand Interactions (CMPLI)-INSERM UMR 8251, INSERM ERL U1133, Functional and Adaptative Biology (BFA), Universite de Paris, Paris, France.
Yun TangDepartment of Pharmaceutical Sciences, School of Pharmacy, East China University of Science and Technology, Shanghai, China.
Igor V TetkoBIGCHEM GmbH, Neuherberg, Germany.
Roberto TodeschiniMilano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy.
Weida TongDivision of Bioinformatics and Biostatistics, National Center for Toxicology Research, U.S. Food and Drug Administration, Jefferson, Arkansas, USA.
Daniela TrisciuzziDepartment of Pharmacy-Drug Sciences, University of Bari, Bari, Italy.
Alexander TropshaLaboratory for Molecular Modeling, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, USA.
George Van Den DriesscheDepartment of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, North Carolina, USA.
Alexandre VarnekLaboratoire de Chémoinformatique-UMR7140, University of Strasbourg/CNRS, Strasbourg, France.
Zhongyu WangSchool of Environmental Science and Technology, Dalian University of Technology, Dalian, China.
Eva B WedebyeDivision of Risk Assessment and Nutrition, National Food Institute, Technical University of Denmark, Copenhagen, Denmark.
Antony J WilliamsNational Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency (U.S. EPA), Research Triangle Park, North Carolina, USA.
Hongbin XieSchool of Environmental Science and Technology, Dalian University of Technology, Dalian, China.
Alexey V ZakharovNational Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA.
Ziye ZhengChemistry Department, Umeå University, Umeå, Sweden.
Richard S JudsonNational Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency (U.S. EPA), Research Triangle Park, North Carolina, USA.
Environmental Protection Agency · USDalian University of Technology · CNNational Center for Toxicological Research · USNational Institutes of Health · USUniversity of Bari Aldo Moro · ITUniversity of Insubria · ITUniversity of Milano-Bicocca · ITUniversity of North Carolina at Chapel Hill · USUniversity of Tartu · EECentre National de la Recherche Scientifique · FRLanzhou University · CNMario Negri Institute for Pharmacological Research · ITEast China University of Science and Technology · CNInserm · FRInstitute of Biomedical Chemistry · RUKarolinska Institutet · SENorth Carolina State University · USTechnical University of Denmark · DKTechnical University of Munich · DEUmeå University · SE

Funding

Toxicology in the 21st Century Program (Tox21) - Computational ToxicologyZIATR000040 · NCATS · NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES · PI HUANG, RUILI · 2016 to 2025
$3.5M
NIEHS NIH HHS HHSN273201500010C
6 · The paper itself

Abstract

backgroundEndocrine disrupting chemicals (EDCs) are xenobiotics that mimic the interaction of natural hormones and alter synthesis, transport, or metabolic pathways. The prospect of EDCs causing adverse health effects in humans and wildlife has led to the development of scientific and regulatory approaches for evaluating bioactivity. This need is being addressed using high-throughput screening (HTS)

objectivesIn support of the Endocrine Disruptor Screening Program, the U.S. Environmental Protection Agency (EPA) led two worldwide consortiums to virtually screen chemicals for their potential estrogenic and androgenic activities. Here, we describe the Collaborative Modeling Project for Androgen Receptor Activity (CoMPARA) efforts, which follows the steps of the Collaborative Estrogen Receptor Activity Prediction Project (CERAPP).

methodsThe CoMPARA list of screened chemicals built on CERAPP's list of 32,464 chemicals to include additional chemicals of interest, as well as simulated ToxCast™ metabolites, totaling 55,450 chemical structures. Computational toxicology scientists from 25 international groups contributed 91 predictive models for binding, agonist, and antagonist activity predictions. Models were underpinned by a common training set of 1,746 chemicals compiled from a combined data set of 11 ToxCast™/Tox21 HTS

resultsThe resulting models were evaluated using curated literature data extracted from different sources. To overcome the limitations of single-model approaches, CoMPARA predictions were combined into consensus models that provided averaged predictive accuracy of approximately 80% for the evaluation set. DISCUSSION: The strengths and limitations of the consensus predictions were discussed with example chemicals; then, the models were implemented into the free and open-source OPERA application to enable screening of new chemicals with a defined applicability domain and accuracy assessment. This implementation was used to screen the entire EPA DSSTox database of

Indexed as

Computer SimulationEndocrine DisruptorsAndrogensDatabases, FactualHigh-Throughput Screening AssaysHumansReceptors, AndrogenUnited StatesUnited States Environmental Protection AgencyAndrogensEndocrine DisruptorsReceptors, Androgen

Identifiers

PMID32074470
PMCPMC7064318
OpenAlexW3004841653

What OpenQuestion holds

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.