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1دورية أكاديمية
المؤلفون: Ilya A. Balabin, Richard S. Judson
المصدر: Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-11 (2018)
مصطلحات موضوعية: Chemical space, Molecular similarity, Distance metrics, Structure–activity landscape, QSAR models, Human estrogen receptor, Information technology, T58.5-58.64, Chemistry, QD1-999
وصف الملف: electronic resource
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المؤلفون: Elin M. Ulrich, Andrew D. McEachran, Jarod Grossman, Randolph R. Singh, Antony J. Williams, Alex Chao, Hussein Al-Ghoul, Tom Transue, Tommy Cathey, Ilya A. Balabin, Jon R. Sobus
المصدر: Analytical and Bioanalytical Chemistry
مصطلحات موضوعية: High-resolution mass spectrometry, 0303 health sciences, Ms ms spectra, In silico, 010401 analytical chemistry, Non-targeted analysis, Mass spectrometry, CFM-ID, 01 natural sciences, Biochemistry, Chemical space, Critical examination, 0104 chemical sciences, Analytical Chemistry, ToxCast, 03 medical and health sciences, 13. Climate action, False positive paradox, ENTACT, DSSTox, Algorithm, True positive rate, Research Paper, 030304 developmental biology, Mathematics
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المؤلفون: Geven Piir, Paola Gramatica, Vinicius M. Alves, Uko Maran, Xianliang Qiao, Michel Petitjean, Christopher M. Grulke, Karl-Werner Schramm, Giuseppe Felice Mangiatordi, Antony J. Williams, Barun Bhhatarai, Sherif Farag, Alexey V. Zakharov, Chetan Rupakheti, Emilio Benfenati, Weida Tong, Chandrabose Selvaraj, Eva Bay Wedebye, Fang Bai, Sugunadevi Sakkiah, Nicole Kleinstreuer, Ann M. Richard, Orazio Nicolotti, Huixiao Hong, George Van Den Driessche, Ilya A. Balabin, Eugene N. Muratov, Imran Shah, Ulf Norinder, Jiazhong Li, Huanxiang Liu, Viviana Consonni, Igor V. Tetko, Pavel V. Pogodin, Ruili Huang, Ester Papa, Ahmed Abdelaziz, Dragos Horvath, Alexandre Varnek, Patricia Ruiz, Carolina Horta Andrade, Domenico Alberga, Ziye Zheng, Roberto Todeschini, Daniela Trisciuzzi, Nina Jeliazkova, Xuehua Li, Dac-Trung Nguyen, Gilles Marcou, Zhongyu Wang, Kamel Mansouri, Alexander Tropsha, Yun Tang, Alessandro Sangion, Todd M. Martin, Xin Hu, Scott Boyer, Hongbin Xie, Serena Manganelli, Richard S. Judson, Nikolai Georgiev Nikolov, Jingwen Chen, Denis Fourches, Vladimir Poroikov, Alfonso T. García-Sosa, Alessandra Roncaglioni, Davide Ballabio, Patrik L. Andersson, Sulev Sild, Francesca Grisoni, Lixia Sun, Olivier Taboureau
المساهمون: US Environmental Protection Agency (EPA), University of Insubria, Varese, Laboratoire de Chémoinformatique, Chimie de la matière complexe (CMC), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Istituto di Ricovero e Cura a Carattere Scientifico (IRCCS), Università degli studi di Bari, Unité de Biologie Fonctionnelle et Adaptative (BFA (UMR_8251 / U1133)), Université Paris Diderot - Paris 7 (UPD7)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), University of North Carolina [Chapel Hill] (UNC), University of North Carolina System (UNC), Mansouri, K, Kleinstreuer, N, Abdelaziz, A, Alberga, D, Alves, V, Andersson, P, Andrade, C, Bai, F, Balabin, I, Ballabio, D, Benfenati, E, Bhhatarai, B, Boyer, S, Chen, J, Consonni, V, Farag, S, Fourches, D, García-Sosa, A, Gramatica, P, Grisoni, F, Grulke, C, Hong, H, Horvath, D, Hu, X, Huang, R, Jeliazkova, N, Li, J, Li, X, Liu, H, Manganelli, S, Mangiatordi, G, Maran, U, Marcou, G, Martin, T, Muratov, E, Nguyen, D, Nicolotti, O, Nikolov, N, Norinder, U, Papa, E, Petitjean, M, Piir, G, Pogodin, P, Poroikov, V, Qiao, X, Richard, A, Roncaglioni, A, Ruiz, P, Rupakheti, C, Sakkiah, S, Sangion, A, Schramm, K, Selvaraj, C, Shah, I, Sild, S, Sun, L, Taboureau, O, Tang, Y, Tetko, I, Todeschini, R, Tong, W, Trisciuzzi, D, Tropsha, A, Van Den Driessche, G, Varnek, A, Wang, Z, Wedebye, E, Williams, A, Xie, H, Zakharov, A, Zheng, Z, Judson, R, National Institute of Environmental Health Sciences, National Institutes of Health, University of Bari Aldo Moro (UNIBA), Federal University of Goiás [Jataí], Dept. of Statistics - University of North Carolina - Chapel Hill, University of North Carolina System (UNC)-University of North Carolina System (UNC), Umeå University, Lanzhou University, Università degli Studi di Milano-Bicocca [Milano] (UNIMIB), Istituto di Ricerche Farmacologiche 'Mario Negri', Karolinska Institutet [Stockholm], Dalian University of Technology, Department of Statistics University of Milano Bicocca, University of North Carolina at Chapel Hill (UNC), North Carolina State University [Raleigh] (NC State), Institute of Computer Science [University of Tartu, Estonie], University of Tartu, U.S. ENVIRONMENTAL PROTECTION AGENCY USA, Partenaires IRSTEA, Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA), U.S. Food and Drug Administration (FDA), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), National Institutes of Health [Bethesda] (NIH), Università degli studi di Bari Aldo Moro (UNIBA), Technical University of Denmark [Lyngby] (DTU), Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP), Institute of Biomedical Chemistry [Moscou] (IBMC), Centers for Disease Control and Prevention, The University of Chicago Medicine [Chicago], East China University of Science and Technology, German Research Center for Environmental Health - Helmholtz Center München (GmbH)
المصدر: Environmental Health Perspectives
Mansouri, K, Kleinstreuer, N, Abdelaziz, A M, Alberga, D, Alves, V M, Andersson, P L, Andrade, C H, Bai, F, Balabin, I, Ballabio, D, Benfenati, E, Bhhatarai, B, Boyer, S, Chen, J, Consonni, V, Farag, S, Fourches, D, García-Sosa, A T, Gramatica, P, Grisoni, F, Grulke, C M, Hong, H, Horvath, D, Hu, X, Huang, R, Jeliazkova, N, Li, J, Li, X, Liu, H, Manganelli, S, Mangiatordi, G F, Maran, U, Marcou, G, Martin, T, Muratov, E, Nguyen, D-T, Nicolotti, O, Nikolov, N G, Norinder, U, Papa, E, Petitjean, M, Piir, G, Pogodin, P, Poroikov, V, Qiao, X, Richard, A M, Roncaglioni, A, Ruiz, P, Rupakheti, C, Sakkiah, S, Sangion, A, Schramm, K-W, Selvaraj, C, Shah, I, Sild, S, Sun, L, Taboureau, O, Tang, Y, Tetko, I V, Todeschini, R, Tong, W, Trisciuzzi, D, Tropsha, A, Van Den Driessche, G, Varnek, A, Wang, Z, Wedebye, E B, Williams, A J, Xie, H, Zakharov, A V, Zheng, Z & Judson, R S 2020, ' CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity ', Environmental Health Perspectives, vol. 128, no. 2, 027002 . https://doi.org/10.1289/ehp5580
Environmental Health Perspectives, National Institute of Environmental Health Sciences, 2020, 128 (2), pp.027002. ⟨10.1289/EHP5580⟩مصطلحات موضوعية: Databases, Factual, Health, Toxicology and Mutagenesis, Computational biology, Pharmacology and Toxicology, 010501 environmental sciences, Biology, Endocrine Disruptors, 01 natural sciences, 03 medical and health sciences, chemistry.chemical_compound, 0302 clinical medicine, CHIM/01 - CHIMICA ANALITICA, High-Throughput Screening Assays, consensu, Endocrine system, Humans, Computer Simulation, 030212 general & internal medicine, United States Environmental Protection Agency, 0105 earth and related environmental sciences, QSAR, Research, Public Health, Environmental and Occupational Health, Farmakologi och toxikologi, United States, 3. Good health, Metabolic pathway, machine learning, chemistry, 13. Climate action, Receptors, Androgen, chemical modelling, Androgen Receptor, Androgens, Xenobiotic, Androgen receptor activity, [CHIM.CHEM]Chemical Sciences/Cheminformatics, Hormone
وصف الملف: application/pdf
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المؤلفون: Thomas R. Transue, Andrew D. McEachran, Christopher M. Grulke, Hussein Al-Ghoul, Ilya A. Balabin, Tommy Cathey, Jon R. Sobus, Antony J. Williams
المصدر: Scientific Data, Vol 6, Iss 1, Pp 1-9 (2019)
Scientific Dataمصطلحات موضوعية: Statistics and Probability, Data Descriptor, Ms ms spectra, 010504 meteorology & atmospheric sciences, Sql database, In silico, Library and Information Sciences, Tandem mass spectrometry, computer.software_genre, 01 natural sciences, Education, Databases, 03 medical and health sciences, lcsh:Science, 030304 developmental biology, 0105 earth and related environmental sciences, 0303 health sciences, Mass spectrometry, Cheminformatics, Computer Science Applications, Metadata, Open source, lcsh:Q, Data mining, Statistics, Probability and Uncertainty, computer, Information Systems
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المؤلفون: Christopher M. Grulke, Svetoslav Slavov, Daniela Trisciuzzi, Dragos Horvath, Andrew Worth, Ann M. Richard, Jie Shen, Marc C. Nicklaus, Qingda Zang, Denis Fourches, Roberto Todeschini, Alexey V. Zakharov, Alexandre Varnek, Sine Abildgaard Rosenberg, Giuseppina M. Incisivo, Alessandra Roncaglioni, Giuseppe Felice Mangiatordi, Richard D. Beger, Igor V. Tetko, Nikolai Georgiev Nikolov, Eva Bay Wedebye, Sherif Farag, Xin Hu, Emilio Benfenati, Eugene N. Muratov, Matteo Cassotti, Regina Politi, Ilya A. Balabin, Julien Burton, Aleksandra Rybacka, Orazio Nicolotti, Alexander Tropsha, Francesca Grisoni, Jayaram Kancherla, Huixiao Hong, Ruili Huang, Patrik L. Andersson, Richard S. Judson, Kamel Mansouri, Hui W. Ng, Ahmed Abdelaziz
المساهمون: Chimie de la matière complexe (CMC), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Mansouri, K, Abdelaziz, A, Rybacka, A, Roncaglioni, A, Tropsha, A, Varnek, A, Zakharov, A, Worth, A, Richard, A, Grulke, C, Trisciuzzi, D, Fourches, D, Horvath, D, Benfenati, E, Muratov, E, Wedebye, E, Grisoni, F, Mangiatordi, G, Incisivo, G, Hong, H, Ng, H, Tetko, I, Balabin, I, Kancherla, J, Shen, J, Burton, J, Nicklaus, M, Cassotti, M, Nikolov, N, Nicolotti, O, Andersson, P, Zang, Q, Politi, R, Beger, R, Todeschini, R, Huang, R, Farag, S, Rosenberg, S, Slavov, S, Hu, X, Judson, R
المصدر: Environ. Health Perspect. 124, 1023-1033 (2016)
Mansouri, K, Abdelaziz, A, Rybacka, A, Roncaglioni, A, Tropsha, A, Varnek, A, Zakharov, A, Worth, A, Richard, A M, Grulke, C M, Trisciuzzi, D, Fourches, D, Horvath, D, Benfenati, E, Muratov, E, Wedebye, E B, Grisoni, F, Mangiatordi, G F, Incisivo, G M, Hong, H, Ng, H W, Tetko, I V, Balabin, I, Kancherla, J, Shen, J, Burton, J, Nicklaus, M, Cassotti, M, Nikolov, N G, Nicolotti, O, Andersson, P L, Zang, Q, Politi, R, Beger, R D, Todeschini, R, Huang, R, Farag, S, Abildgaard Rosenberg, S, Slavov, S, Hu, X & Judson, R S 2016, ' CERAPP: Collaborative estrogen receptor activity prediction project ', Environmental Health Perspectives, vol. 124, no. 7, pp. 1023-1033 . https://doi.org/10.1289/ehp.1510267
Environmental Health Perspectives
Environmental Health Perspectives, National Institute of Environmental Health Sciences, 2016, 124 (7), pp.1023-1033. ⟨10.1289/ehp.1510267⟩
Environmental health perspectives 124 (2016): 1023–1033. doi:10.1289/ehp.1510267
info:cnr-pdr/source/autori:Mansouri, Kamel; Abdelaziz, Ahmed; Rybacka, Aleksandra; Roncaglioni, Alessandra; Tropsha, Alexander; Varnek, Alexandre; Zakharov, Alexey; Worth, Andrew; Richard, Ann M.; Grulke, Christopher M.; Trisciuzzi, Daniela; Fourches, Denis; Horvath, Dragos; Benfenati, Emilio; Muratov, Eugene; Wedebye, Eva Bay; Grisoni, Francesca; Mangiatordi, Giuseppe F.; Incisivo, Giuseppina M.; Hong, Huixiao; Ng, Hui W.; Tetko, Igor V.; Balabin, Ilya; Kancherla, Jayaram; Shen, Jie; Burton, Julien; Nicklaus, Marc; Cassotti, Matteo; Nikolov, Nikolai G.; Nicolotti, Orazio; Andersson, Patrik L.; Zang, Qingda; Politi, Regina; Beger, Richard D.; Todeschini, Roberto; Huang, Ruili; Farag, Sherif; Rosenberg, Sine A.; Slavov, Svetoslav; Hu, Xin; Judson, Richard S./titolo:CERAPP: Collaborative Estrogen Receptor Activity Prediction Project/doi:10.1289%2Fehp.1510267/rivista:Environmental health perspectives/anno:2016/pagina_da:1023/pagina_a:1033/intervallo_pagine:1023–1033/volume:124مصطلحات موضوعية: 0301 basic medicine, United State, endocrine system, Health, Toxicology and Mutagenesis, Predictive Toxicology, Quantitative Structure-Activity Relationship, 010501 environmental sciences, Endocrine Disruptors, Bioinformatics, 01 natural sciences, 03 medical and health sciences, CHIM/01 - CHIMICA ANALITICA, Toxicity Tests, Endocrine system, Computer Simulation, Environmental policy, Receptor, Estrogen Metabolism, Estrogen receptor activity, Endocrine Disruptor, 0105 earth and related environmental sciences, urogenital system, Computer Sciences, Research, Public Health, Environmental and Occupational Health, Kemi, United States, Environmental Policy, 030104 developmental biology, Toxicity Test, Datavetenskap (datalogi), Receptors, Estrogen, Chemical Sciences, hormones, hormone substitutes, and hormone antagonists, [CHIM.CHEM]Chemical Sciences/Cheminformatics
وصف الملف: application/pdf; STAMPA
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المؤلفون: Xiangqian Hu, David N. Beratan, Ilya A. Balabin
المصدر: Journal of Computational Chemistry. 33:906-910
مصطلحات موضوعية: Models, Molecular, genetic structures, Thermal motion, business.industry, Chemistry, Nanotechnology, General Chemistry, Open source software, computer.software_genre, Article, Visualization, Electron Transport, Bacterial protein, Computational Mathematics, Software, Bacterial Proteins, Azurin, Pseudomonas aeruginosa, Computer Simulation, Plug-in, business, Biological system, computer, Signal Transduction
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المؤلفون: David N. Beratan, Junseok Lee, Jae-Gook Lee, Ilya A. Balabin, John T. Yates
المصدر: Chemical Physics Letters. 412:171-175
مصطلحات موضوعية: General Physics and Astronomy, Photochemistry, Electron transport chain, Ion, chemistry.chemical_compound, Electron transfer, chemistry, Computational chemistry, Yield (chemistry), Ionization, Pyridine, Molecule, Physical and Theoretical Chemistry, Electron ionization
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المؤلفون: Ilya A. Balabin, José N. Onuchic
المصدر: The Journal of Physical Chemistry B. 102:7497-7505
مصطلحات موضوعية: symbols.namesake, Electron transfer, Chemistry, Thermal motion, Computational chemistry, Materials Chemistry, symbols, Matrix element, Statistical physics, Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Surfaces, Coatings and Films, Highly sensitive
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المؤلفون: Ilya A. Balabin, José N. Onuchic
المصدر: The Journal of Physical Chemistry. 100:11573-11580
مصطلحات موضوعية: Physics, Quantum chemical, Electron transfer, Boundary effects, Atomic orbital, Quantum mechanics, General Engineering, Alternation (geometry), Matrix element, Physical and Theoretical Chemistry, Wave function, Quantum tunnelling
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c56a46468630f88145dc123055b9763f
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المؤلفون: Alexander Balaeff, David N. Beratan, Dequan Xiao, Ilya A. Balabin, Shahar Keinan, Spiros S. Skourtis, Ravindra Venkatramani
المصدر: ChemInform. 41
مصطلحات موضوعية: Coupling (physics), Electron transfer, Range (particle radiation), Chemical physics, Chemistry, Kinetics, Molecule, General Medicine, Electron, Exponential decay, Quantum tunnelling