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Wyszukujesz frazę ""Quantitative Structure-Activity Relationship"" wg kryterium: Temat


Tytuł :
Novel quantitative structure-activity relationship model to predict activities of natural products against COVID-19.
Autorzy :
Si Y; College of Life Sciences, Qingdao University, Qingdao, China.
Xu X; College of Life Sciences, Qingdao University, Qingdao, China.
Hu Y; College of Life Sciences, Qingdao University, Qingdao, China.
Si H; State Key Laboratory of Biopolysaccharide Fiber Forming and Ecological Textile, Qingdao University, Qingdao, China.
Zhai H; Department of Chemistry, Lanzhou University, Lanzhou, China.
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Źródło :
Chemical biology & drug design [Chem Biol Drug Des] 2021 Apr; Vol. 97 (4), pp. 978-983. Date of Electronic Publication: 2021 Jan 17.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Quantitative Structure-Activity Relationship*
Biological Products/*therapeutic use
COVID-19/*drug therapy
Algorithms ; Biological Products/pharmacology ; COVID-19/pathology ; COVID-19/virology ; Heuristics ; Humans ; Inhibitory Concentration 50 ; SARS-CoV-2/drug effects ; SARS-CoV-2/isolation & purification
Czasopismo naukowe
Tytuł :
Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors.
Autorzy :
Dawson DE; Office of Research and Development, Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, 109 T.W. Alexander Drive, Research Triangle Park, North Carolina 27709, United States.
Ingle BL; Office of Research and Development, National Exposure Research Laboratory, U.S. Environmental Protection Agency, 109 T.W. Alexander Drive, Research Triangle Park, Durham, North Carolina 27709, United States.
Phillips KA; Office of Research and Development, Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, 109 T.W. Alexander Drive, Research Triangle Park, North Carolina 27709, United States.
Nichols JW; Office of Research and Development, Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, 109 T.W. Alexander Drive, Research Triangle Park, North Carolina 27709, United States.
Wambaugh JF; Office of Research and Development, Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, 109 T.W. Alexander Drive, Research Triangle Park, North Carolina 27709, United States.
Tornero-Velez R; Office of Research and Development, Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, 109 T.W. Alexander Drive, Research Triangle Park, North Carolina 27709, United States.
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Źródło :
Environmental science & technology [Environ Sci Technol] 2021 May 04; Vol. 55 (9), pp. 6505-6517. Date of Electronic Publication: 2021 Apr 15.
Typ publikacji :
Journal Article; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Models, Biological*
Quantitative Structure-Activity Relationship*
Computer Simulation ; Toxicokinetics
Czasopismo naukowe
Tytuł :
Nano-SAR Modeling for Predicting the Cytotoxicity of Metal Oxide Nanoparticles to PaCa2.
Autorzy :
Shi H; Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, College of Safety Science and Engineering, Nanjing Tech University, Nanjing 210009, China.
Pan Y; Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, College of Safety Science and Engineering, Nanjing Tech University, Nanjing 210009, China.
Yang F; Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, College of Safety Science and Engineering, Nanjing Tech University, Nanjing 210009, China.
Cao J; Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, College of Safety Science and Engineering, Nanjing Tech University, Nanjing 210009, China.
Tan X; Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, College of Safety Science and Engineering, Nanjing Tech University, Nanjing 210009, China.
Yuan B; Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, College of Safety Science and Engineering, Nanjing Tech University, Nanjing 210009, China.
Jiang J; Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, College of Safety Science and Engineering, Nanjing Tech University, Nanjing 210009, China.; School of Environment & Safety Engineering, Changzhou University, Changzhou 213164, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Apr 10; Vol. 26 (8). Date of Electronic Publication: 2021 Apr 10.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Metal Nanoparticles/*chemistry
Nanostructures/*chemistry
Oxides/*chemistry
Algorithms ; Computer Simulation ; Humans ; Metal Nanoparticles/adverse effects ; Metal Nanoparticles/classification ; Nanostructures/adverse effects ; Nanostructures/classification ; Oxides/classification
Czasopismo naukowe
Tytuł :
Sample-size dependence of validation parameters in linear regression models and in QSAR.
Autorzy :
Kovács D; Institute of Chemistry, Loránd Eötvös University, Budapest, Hungary.
Király P; Institute of Chemistry, Loránd Eötvös University, Budapest, Hungary.
Tóth G; Institute of Chemistry, Loránd Eötvös University, Budapest, Hungary.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Apr; Vol. 32 (4), pp. 247-268. Date of Electronic Publication: 2021 Mar 22.
Typ publikacji :
Journal Article
MeSH Terms :
Linear Models*
Quantitative Structure-Activity Relationship*
Sample Size
Czasopismo naukowe
Tytuł :
An adjusted 3D-QSAR model for the combined activity of fluoroquinolones photodegradation and microbial degradation assisted by dynamic simulation and its application in molecular modification.
Autorzy :
Zhang W; The Key Laboratory of Resource and Environmental System Optimization, Ministry of Education, North China Electric Power University, Beijing 102206, China. Electronic address: .
Gu W; The Key Laboratory of Resource and Environmental System Optimization, Ministry of Education, North China Electric Power University, Beijing 102206, China. Electronic address: .
Sun R; The Key Laboratory of Resource and Environmental System Optimization, Ministry of Education, North China Electric Power University, Beijing 102206, China. Electronic address: .
Zhou M; The Key Laboratory of Resource and Environmental System Optimization, Ministry of Education, North China Electric Power University, Beijing 102206, China. Electronic address: .
Han Z; The Key Laboratory of Resource and Environmental System Optimization, Ministry of Education, North China Electric Power University, Beijing 102206, China. Electronic address: .
Li Y; The Key Laboratory of Resource and Environmental System Optimization, Ministry of Education, North China Electric Power University, Beijing 102206, China. Electronic address: .
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Źródło :
Ecotoxicology and environmental safety [Ecotoxicol Environ Saf] 2021 Apr 01; Vol. 212, pp. 111973. Date of Electronic Publication: 2021 Jan 27.
Typ publikacji :
Journal Article
MeSH Terms :
Biodegradation, Environmental*
Quantitative Structure-Activity Relationship*
Fluoroquinolones/*metabolism
Fluoroquinolones/chemistry ; Fluoroquinolones/toxicity ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Photolysis ; Reproducibility of Results
Czasopismo naukowe
Tytuł :
FL-QSAR: a federated learning-based QSAR prototype for collaborative drug discovery.
Autorzy :
Chen S; Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine, Shanghai East Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai 200092, China.
Xue D; Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine, Shanghai East Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai 200092, China.
Chuai G; Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine, Shanghai East Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai 200092, China.
Yang Q; Department of AI, WeBank, Shenzhen 518055, China.; Department of Computer Science and Engineering, Hong Kong University of Science and Technology, Clear Water Bay, Hong Kong, China.
Liu Q; Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine, Shanghai East Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai 200092, China.
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Źródło :
Bioinformatics (Oxford, England) [Bioinformatics] 2021 Apr 01; Vol. 36 (22-23), pp. 5492-5498.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Drug Discovery*
Quantitative Structure-Activity Relationship*
Algorithms ; Humans ; Privacy
Czasopismo naukowe
Tytuł :
Study on quantitative structure-biodegradability relationships of amine collectors by GFA-ANN method.
Autorzy :
Wang X; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China.
Liu W; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China; Guangdong Institute of Resources Comprehensive Utilization, Guangzhou 510650, China; Guangdong Provincial Key Laboratory of Development and Comprehensive Utilization of Mineral Resources, Guangzhou 510650, China. Electronic address: .
Duan H; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China. Electronic address: .
Fang P; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China.
Zhang N; School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China.
Zhou X; Guangdong Institute of Resources Comprehensive Utilization, Guangzhou 510650, China; Guangdong Provincial Key Laboratory of Development and Comprehensive Utilization of Mineral Resources, Guangzhou 510650, China.
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Źródło :
Journal of hazardous materials [J Hazard Mater] 2021 Aug 05; Vol. 415, pp. 125628. Date of Electronic Publication: 2021 Mar 11.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Amines*
Quantitative Structure-Activity Relationship*
Biodegradation, Environmental ; Neural Networks, Computer ; Quaternary Ammonium Compounds
Czasopismo naukowe
Tytuł :
Development of blood brain barrier permeation prediction models for organic and inorganic biocidal active substances.
Autorzy :
Shin HK; Toxicoinformatics group, Department of predictive toxicology, Korea institute of toxicology, Daejeon 34114, Republic of Korea.
Lee S; Bio-system Research Group, Department of Predictive Toxicology, Korea Institute of Toxicology, Daejeon, 34114, Republic of Korea.
Oh HN; Bio-system Research Group, Department of Predictive Toxicology, Korea Institute of Toxicology, Daejeon, 34114, Republic of Korea.
Yoo D; Bio-system Research Group, Department of Predictive Toxicology, Korea Institute of Toxicology, Daejeon, 34114, Republic of Korea; Human and Environmental Toxicology, University of Science and Technology, Daejeon, 34113, Republic of Korea.
Park S; Bio-system Research Group, Department of Predictive Toxicology, Korea Institute of Toxicology, Daejeon, 34114, Republic of Korea; Human and Environmental Toxicology, University of Science and Technology, Daejeon, 34113, Republic of Korea.
Kim WK; Bio-system Research Group, Department of Predictive Toxicology, Korea Institute of Toxicology, Daejeon, 34114, Republic of Korea; Human and Environmental Toxicology, University of Science and Technology, Daejeon, 34113, Republic of Korea.
Kang MG; Toxicoinformatics group, Department of predictive toxicology, Korea institute of toxicology, Daejeon 34114, Republic of Korea. Electronic address: .
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Źródło :
Chemosphere [Chemosphere] 2021 Aug; Vol. 277, pp. 130330. Date of Electronic Publication: 2021 Mar 18.
Typ publikacji :
Journal Article
MeSH Terms :
Blood-Brain Barrier*
Quantitative Structure-Activity Relationship*
Biological Transport ; Computer Simulation ; Humans ; Permeability
Czasopismo naukowe
Tytuł :
Understanding the Molecular Basis of 5-HT 4 Receptor Partial Agonists through 3D-QSAR Studies.
Autorzy :
Castro-Alvarez A; Laboratorio de Bioproductos Farmacéuticos y Cosméticos, Centro de Excelencia en Medicina Traslacional, Facultad de Medicina, Universidad de La Frontera, Av. Francisco Salazar 01145, Temuco 4780000, Chile.
Chávez-Ángel E; Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus UAB, Bellaterra, 08193 Barcelona, Spain.
Nelson R; Departamento de Química, Facultad de Ciencias, Universidad Católica del Norte, Av. Angamos 0610, Antofagasta 1270709, Chile.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 30; Vol. 22 (7). Date of Electronic Publication: 2021 Mar 30.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Receptors, Serotonin, 5-HT4/*drug effects
Receptors, Serotonin, 5-HT4/*metabolism
Humans ; Models, Molecular ; Molecular Docking Simulation ; Serotonin 5-HT4 Receptor Agonists/chemistry ; Serotonin 5-HT4 Receptor Antagonists/chemistry ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Comparison of seven in silico tools for evaluating of daphnia and fish acute toxicity: case study on Chinese Priority Controlled Chemicals and new chemicals.
Autorzy :
Zhou L; Nanjing Tech University, Nanjing, 211816, China.; Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment, Nanjing, 210042, China.
Fan D; Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment, Nanjing, 210042, China.
Yin W; Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment, Nanjing, 210042, China.
Gu W; Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment, Nanjing, 210042, China.
Wang Z; Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment, Nanjing, 210042, China.
Liu J; Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment, Nanjing, 210042, China.
Xu Y; Nanjing Tech University, Nanjing, 211816, China. .
Shi L; Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment, Nanjing, 210042, China. .
Liu M; Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment, Nanjing, 210042, China.
Ji G; Nanjing Institute of Environmental Sciences, Ministry of Ecology and Environment, Nanjing, 210042, China.
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Źródło :
BMC bioinformatics [BMC Bioinformatics] 2021 Mar 24; Vol. 22 (1), pp. 151. Date of Electronic Publication: 2021 Mar 24.
Typ publikacji :
Journal Article
MeSH Terms :
Daphnia*
Quantitative Structure-Activity Relationship*
Water Pollutants, Chemical*/toxicity
Animals ; China ; Computer Simulation
Czasopismo naukowe
Tytuł :
Predictive Capability of QSAR Models Based on the CompTox Zebrafish Embryo Assays: An Imbalanced Classification Problem.
Autorzy :
Lovrić M; Know-Center, Inffeldgasse 13, 8010 Graz, Austria.; Ruđer Bošković Institute, P.O. Box 180, 10002 Zagreb, Croatia.
Malev O; Ruđer Bošković Institute, P.O. Box 180, 10002 Zagreb, Croatia.; Department of Biology, Faculty of Science, University of Zagreb, Rooseveltov Trg 6, 10000 Zagreb, Croatia.
Klobučar G; Department of Biology, Faculty of Science, University of Zagreb, Rooseveltov Trg 6, 10000 Zagreb, Croatia.
Kern R; Know-Center, Inffeldgasse 13, 8010 Graz, Austria.; Institute of Interactive Systems and Data Science, TU Graz, Inffeldgasse 16c, 8010 Graz, Austria.
Liu JJ; Department of Chemical Engineering, Pukyong National University, Busan 608-739, Korea.
Lučić B; Ruđer Bošković Institute, P.O. Box 180, 10002 Zagreb, Croatia.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Mar 15; Vol. 26 (6). Date of Electronic Publication: 2021 Mar 15.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Embryo, Nonmammalian/*drug effects
Water Pollutants, Chemical/*toxicity
Algorithms ; Animals ; Biological Assay/methods ; Machine Learning ; Zebrafish
Czasopismo naukowe
Tytuł :
Quantitative structure activity relationships (QSARs) and machine learning models for abiotic reduction of organic compounds by an aqueous Fe(II) complex.
Autorzy :
Gao Y; Department of Civil and Environmental Engineering, Case Western Reserve University, Cleveland, OH 44106, United States.
Zhong S; Department of Civil and Environmental Engineering, Case Western Reserve University, Cleveland, OH 44106, United States.
Torralba-Sanchez TL; OHSU-PSU School of Public Health, Oregon Health & Science University, 181 SW Sam Jackson Park Road, Portland, OR 97239, United States.
Tratnyek PG; OHSU-PSU School of Public Health, Oregon Health & Science University, 181 SW Sam Jackson Park Road, Portland, OR 97239, United States.
Weber EJ; Center for Environmental Modeling and Measurement, U.S. Environmental Protection Agency, 960 College Station Road, Athens, GA 30605, United States.
Chen Y; Department of Civil, Environmental, and Geo- Engineering, University of Minnesota, 500 Pillsbury Drive SE, Minneapolis, MN 55455-0116, United States.
Zhang H; Department of Civil and Environmental Engineering, Case Western Reserve University, Cleveland, OH 44106, United States. Electronic address: .
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Źródło :
Water research [Water Res] 2021 Mar 15; Vol. 192, pp. 116843. Date of Electronic Publication: 2021 Jan 15.
Typ publikacji :
Journal Article
MeSH Terms :
Organic Chemicals*
Quantitative Structure-Activity Relationship*
Ferrous Compounds ; Humans ; Machine Learning ; Water
Czasopismo naukowe
Tytuł :
An Inverse QSAR Method Based on a Two-Layered Model and Integer Programming.
Autorzy :
Shi Y; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Zhu J; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Azam NA; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Haraguchi K; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Zhao L; Graduate School of Advanced Integrated Studies in Human Survivability (Shishu-Kan), Kyoto University, Kyoto 606-8306, Japan.
Nagamochi H; Department of Applied Mathematics and Physics, Kyoto University, Kyoto 606-8501, Japan.
Akutsu T; Bioinformatics Center, Institute for Chemical Research, Kyoto University, Uji 611-0011, Japan.
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Źródło :
International journal of molecular sciences [Int J Mol Sci] 2021 Mar 11; Vol. 22 (6). Date of Electronic Publication: 2021 Mar 11.
Typ publikacji :
Journal Article
MeSH Terms :
Algorithms*
Models, Chemical*
Quantitative Structure-Activity Relationship*
Organic Chemicals/*chemistry
Databases, Chemical ; Models, Molecular ; Molecular Structure
Czasopismo naukowe
Tytuł :
Synthesis and receptor dependent 4D-QSAR studies of 4,5-dihydro-1,3,4-oxadiazole derivatives targeting cannabinoid receptor.
Autorzy :
Hu ZH; Department of Medicinal Chemistry, School of Pharmaceutical Science, NanChang University, Nanchang, China.
Zhao TS; Department of Medicinal Chemistry, School of Pharmaceutical Science, NanChang University, Nanchang, China.
Liu HY; Department of Traditional Chinese Medicine, Jiangxi University of Traditional Chinese Medicine, Nanchang, Jiangxi, China.
Lin QX; Department of Traditional Chinese Medicine, Jiangxi University of Traditional Chinese Medicine, Nanchang, Jiangxi, China.
Tu GG; Department of Medicinal Chemistry, School of Pharmaceutical Science, NanChang University, Nanchang, China.
Yang BW; Department of Medicinal Chemistry, School of Pharmaceutical Science, NanChang University, Nanchang, China.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Mar; Vol. 32 (3), pp. 175-190. Date of Electronic Publication: 2021 Feb 23.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Oxadiazoles/*pharmacology
Receptors, Cannabinoid/*drug effects
A549 Cells ; Cell Proliferation/drug effects ; Humans ; Molecular Conformation ; Molecular Dynamics Simulation ; Oxadiazoles/chemical synthesis ; Oxadiazoles/chemistry
Czasopismo naukowe
Tytuł :
Cross-validation strategies in QSPR modelling of chemical reactions.
Autorzy :
Rakhimbekova A; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia.
Akhmetshin TN; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia.; Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, Strasbourg, France.
Minibaeva GI; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia.
Nugmanov RI; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia.
Gimadiev TR; Institute for Chemical Reaction Design and Discovery, Hokkaido University, Sapporo, Japan.
Madzhidov TI; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia.
Baskin II; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia.; Department of Materials Science and Engineering, Technion - Israel Institute of Technology, Haifa, Israel.
Varnek A; Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, Strasbourg, France.; Institute for Chemical Reaction Design and Discovery, Hokkaido University, Sapporo, Japan.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Mar; Vol. 32 (3), pp. 207-219. Date of Electronic Publication: 2021 Feb 19.
Typ publikacji :
Journal Article
MeSH Terms :
Models, Chemical*
Quantitative Structure-Activity Relationship*
Software ; Validation Studies as Topic
Czasopismo naukowe
Tytuł :
Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification.
Autorzy :
Rácz A; Department of Plasma Chemistry, Institute of Materials and Environmental Chemistry, ELKH Research Centre for Natural Sciences, Magyar Tudósok krt. 2, H-1117 Budapest, Hungary.
Bajusz D; Medicinal Chemistry Research Group, ELKH Research Centre for Natural Sciences, Magyar Tudósok krt. 2, H-1117 Budapest, Hungary.
Héberger K; Department of Plasma Chemistry, Institute of Materials and Environmental Chemistry, ELKH Research Centre for Natural Sciences, Magyar Tudósok krt. 2, H-1117 Budapest, Hungary.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 19; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 19.
Typ publikacji :
Journal Article
MeSH Terms :
Algorithms*
Databases as Topic*
Quantitative Structure-Activity Relationship*
Confidence Intervals ; Machine Learning
Czasopismo naukowe
Tytuł :
Synthesis, biological activity, and four-dimensional quantitative structure-activity analysis of 2-arylidene indan-1,3-dione derivatives tested against Daphnia magna .
Autorzy :
Andreazza Costa MC; Theoretical and Applied Chemometrics Laboratory (LQTA), Institute of Chemistry, University of Campinas-Unicamp , Campinas, Brazil.
Miguel Castro Ferreira M; Theoretical and Applied Chemometrics Laboratory (LQTA), Institute of Chemistry, University of Campinas-Unicamp , Campinas, Brazil.
Teixeira RR; Department of Chemistry, Universidade Federal de Viçosa , Viçosa, Brazil.
Martins de Souza AP; Department of Chemistry, Universidade Federal de Viçosa , Viçosa, Brazil.
Ramos de Aguiar A; Department of Chemistry, Universidade Federal de Viçosa , Viçosa, Brazil.
R da Silva D; Department of Chemistry Engineering, ESAMC Campinas - Engenharia Química , Campinas, Brazil.
Jonsson CM; Laboratory of Ecotoxicology and Biosafety, Embrapa Meio Ambiente , Jaguariúna, Brazil.
Queiroz SCN; Laboratory of Ecotoxicology and Biosafety, Embrapa Meio Ambiente , Jaguariúna, Brazil.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Feb; Vol. 32 (2), pp. 133-150.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Daphnia/*drug effects
Indans/*toxicity
Water Pollutants, Chemical/*toxicity
Animals ; Indans/chemistry ; Water Pollutants, Chemical/chemistry
Czasopismo naukowe
Tytuł :
Endocrine disruption: the noise in available data adversely impacts the models' performance.
Autorzy :
Lunghini F; Laboratory of Chemoinformatics, University of Strasbourg , Strasbourg, France.; Toxicological and Environmental Risk Assessment Unit, Solvay S.A ., St. Fons, France.
Marcou G; Laboratory of Chemoinformatics, University of Strasbourg , Strasbourg, France.
Azam P; Toxicological and Environmental Risk Assessment Unit, Solvay S.A ., St. Fons, France.
Bonachera F; Laboratory of Chemoinformatics, University of Strasbourg , Strasbourg, France.
Enrici MH; Toxicological and Environmental Risk Assessment Unit, Solvay S.A ., St. Fons, France.
Van Miert E; Toxicological and Environmental Risk Assessment Unit, Solvay S.A ., St. Fons, France.
Varnek A; Laboratory of Chemoinformatics, University of Strasbourg , Strasbourg, France.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Feb; Vol. 32 (2), pp. 111-131. Date of Electronic Publication: 2021 Jan 19.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Endocrine Disruptors/*chemistry
Receptors, Androgen/*chemistry
Receptors, Estrogen/*chemistry
Humans ; Models, Theoretical
Czasopismo naukowe
Tytuł :
Fish early life stage toxicity prediction from acute daphnid toxicity and quantum chemistry.
Autorzy :
Schmidt S; Environmental Safety , Crop Science Division, Bayer AG, Monheim, Germany.
Schindler M; Environmental Safety , Crop Science Division, Bayer AG, Monheim, Germany.
Faber D; Environmental Safety , Crop Science Division, Bayer AG, Monheim, Germany.
Hager J; Environmental Safety , Crop Science Division, Bayer AG, Monheim, Germany.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Feb; Vol. 32 (2), pp. 151-174. Date of Electronic Publication: 2021 Feb 02.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Daphnia/*drug effects
Fishes/*metabolism
Larva/*drug effects
Toxicity Tests/*veterinary
Animals ; Least-Squares Analysis ; Models, Biological ; Toxicity Tests/instrumentation
Czasopismo naukowe
Tytuł :
QSPR modeling of octanol-water partition coefficient and organic carbon normalized sorption coefficient of diverse organic chemicals using Extended Topochemical Atom (ETA) indices.
Autorzy :
Pandey SK; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
Roy K; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India. Electronic address: .
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Źródło :
Ecotoxicology and environmental safety [Ecotoxicol Environ Saf] 2021 Jan 15; Vol. 208, pp. 111411. Date of Electronic Publication: 2020 Oct 17.
Typ publikacji :
Journal Article
MeSH Terms :
Quantitative Structure-Activity Relationship*
Organic Chemicals/*toxicity
Soil Pollutants/*toxicity
Carbon ; Linear Models ; Octanols/chemistry ; Organic Chemicals/chemistry ; Soil/chemistry ; Soil Pollutants/chemistry ; Water/chemistry
Czasopismo naukowe

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