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Tytuł :
Combined HQSAR method and molecular docking study on genotoxicity mechanism of quinolones with higher genotoxicity.
Autorzy :
Zhao X; College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China.; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China.
Wang X; College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China.; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China.
Li Y; College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, China. .; MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, 102206, China. .
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Źródło :
Environmental science and pollution research international [Environ Sci Pollut Res Int] 2019 Dec; Vol. 26 (34), pp. 34830-34853. Date of Electronic Publication: 2019 Oct 26.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Springer Country of Publication: Germany NLM ID: 9441769 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1614-7499 (Electronic) Linking ISSN: 09441344 NLM ISO Abbreviation: Environ Sci Pollut Res Int Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Anti-Bacterial Agents/*chemistry
Quinolones/*chemistry
Anti-Bacterial Agents/toxicity ; Ciprofloxacin/analogs & derivatives ; DNA Damage/drug effects ; Gram-Negative Bacteria/drug effects ; Gram-Positive Bacteria/drug effects ; Molecular Docking Simulation ; Quinolones/toxicity ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Improving (Q)SAR predictions by examining bias in the selection of compounds for experimental testing.
Autorzy :
Pogodin PV; Department of Bioinformatics, Institute of Biomedical Chemistry , Moscow , Russia.
Lagunin AA; Department of Bioinformatics, Institute of Biomedical Chemistry , Moscow , Russia.; Department of Bioinformatics, Medical-Biological Department, Pirogov Russian National Research Medical University , Moscow , Russia.
Filimonov DA; Department of Bioinformatics, Institute of Biomedical Chemistry , Moscow , Russia.
Nicklaus MC; Computer-Aided Drug Design Group, Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, NIH, NCI-Frederick , Frederick , MD , USA.
Poroikov VV; Department of Bioinformatics, Institute of Biomedical Chemistry , Moscow , Russia.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2019 Oct; Vol. 30 (10), pp. 759-773. Date of Electronic Publication: 2019 Sep 24.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Drug Discovery*
Structure-Activity Relationship*
Cluster Analysis ; Computer Simulation ; Quantitative Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Inhibition of resveratrol glucosides (REs) on advanced glycation endproducts (AGEs) formation: inhibitory mechanism and structure-activity relationship.
Autorzy :
Liu M; College of Chemistry and Chemical Engineering, Central South University, Changsha, China.
Tang F; College of Chemistry and Chemical Engineering, Central South University, Changsha, China.
Liu Q; College of Chemistry and Chemical Engineering, Central South University, Changsha, China.
Xiao J; Institute of Chinese Medical Sciences, State Key Laboratory of Quality Research in Chinese Medicine, University of Macau, Taipa, Macau.
Cao H; Institute of Chinese Medical Sciences, State Key Laboratory of Quality Research in Chinese Medicine, University of Macau, Taipa, Macau.
Chen X; College of Chemistry and Chemical Engineering, Central South University, Changsha, China.; Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, Central South University, Changsha, China.
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Źródło :
Natural product research [Nat Prod Res] 2020 Sep; Vol. 34 (17), pp. 2490-2494. Date of Electronic Publication: 2018 Dec 22.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Health Sciences Country of Publication: England NLM ID: 101167924 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1478-6427 (Electronic) Linking ISSN: 14786419 NLM ISO Abbreviation: Nat. Prod. Res. Subsets: MEDLINE
MeSH Terms :
Structure-Activity Relationship*
Glucosides/*antagonists & inhibitors
Glycation End Products, Advanced/*antagonists & inhibitors
Resveratrol/*antagonists & inhibitors
Antioxidants/isolation & purification ; Antioxidants/pharmacology ; Plant Extracts/pharmacology ; Pyruvaldehyde/metabolism ; Stilbenes
Czasopismo naukowe
Tytuł :
Norm index-based QSAR models for acute toxicity of organic compounds toward zebrafish embryo.
Autorzy :
Liu T; School of Marine and Environmental Science, Tianjin Marine Environmental Protection and Restoration Technology Engineering Center, Tianjin University of Science and Technology, 13St. 29, TEDA, 300457, Tianjin, PR China.
Yan F; School of Chemical Engineering and Material Science, Tianjin University of Science and Technology, 13St. 29, TEDA, 300457, Tianjin, PR China.
Jia Q; School of Marine and Environmental Science, Tianjin Marine Environmental Protection and Restoration Technology Engineering Center, Tianjin University of Science and Technology, 13St. 29, TEDA, 300457, Tianjin, PR China. Electronic address: .
Wang Q; School of Chemical Engineering and Material Science, Tianjin University of Science and Technology, 13St. 29, TEDA, 300457, Tianjin, PR China.
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Źródło :
Ecotoxicology and environmental safety [Ecotoxicol Environ Saf] 2020 Oct 15; Vol. 203, pp. 110946. Date of Electronic Publication: 2020 Jul 20.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7805381 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1090-2414 (Electronic) Linking ISSN: 01476513 NLM ISO Abbreviation: Ecotoxicol. Environ. Saf. Subsets: MEDLINE
MeSH Terms :
Organic Chemicals*/chemistry
Organic Chemicals*/toxicity
Quantitative Structure-Activity Relationship*
Zebrafish*
Embryo, Nonmammalian/*drug effects
Animals ; Toxicity Tests, Acute
Czasopismo naukowe
Tytuł :
Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species.
Autorzy :
Kar S; Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson MS-39217, USA.
Leszczynski J; Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson MS-39217, USA. Electronic address: .
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Źródło :
The Science of the total environment [Sci Total Environ] 2020 Oct 10; Vol. 738, pp. 139858. Date of Electronic Publication: 2020 Jun 01.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Country of Publication: Netherlands NLM ID: 0330500 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-1026 (Electronic) Linking ISSN: 00489697 NLM ISO Abbreviation: Sci. Total Environ. Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Animals ; Computer Simulation ; Species Specificity
Czasopismo naukowe
Tytuł :
QSAR modelling of larvicidal phytocompounds against Aedes aegypti using index of ideality of correlation.
Autorzy :
Javidfar M; Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University , Tehran, Iran.
Ahmadi S; Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University , Tehran, Iran.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Oct; Vol. 31 (10), pp. 717-739.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Aedes/*drug effects
Insecticides/*pharmacology
Mosquito Vectors/*drug effects
Aedes/growth & development ; Animals ; Insecticides/chemistry ; Larva/drug effects ; Mosquito Vectors/growth & development
Czasopismo naukowe
Tytuł :
Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS.
Autorzy :
Cañizares-Carmenate Y; Unit of Computer-Aided Molecular 'Biosilico' Discovery and Bioinformatic Research (CAMD-BIR Unit), Facultad de Química-Farmacia, Universidad Central 'Marta Abreu' de Las Villas , Santa Clara, Cuba.
Campos Delgado LE; Unit of Computer-Aided Molecular 'Biosilico' Discovery and Bioinformatic Research (CAMD-BIR Unit), Facultad de Química-Farmacia, Universidad Central 'Marta Abreu' de Las Villas , Santa Clara, Cuba.
Torrens F; Institut Universitari de Ciència Molecular, Universitat de València, Edifici d'Instituts de Paterna , València, Spain.
Castillo-Garit JA; Unidad de Toxicología Experimental, Universidad de Ciencias Médicas de Villa Clara , Santa Clara, Cuba.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Oct; Vol. 31 (10), pp. 741-759. Date of Electronic Publication: 2020 Sep 07.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Anti-Retroviral Agents/*chemistry
Thymine/*analogs & derivatives
Models, Chemical ; Organisation for Economic Co-Operation and Development/standards ; Thymine/chemistry
Czasopismo naukowe
Tytuł :
In silico guided designing of 4-(1H-benzo[d]imidazol-2-yl)phenol-based mutual-prodrugs of NSAIDs: synthesis and biological evaluation.
Autorzy :
Arora M; Molecular Modelling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University , Patiala, India.
Choudhary S; Molecular Modelling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University , Patiala, India.
Silakari O; Molecular Modelling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University , Patiala, India.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Oct; Vol. 31 (10), pp. 761-784. Date of Electronic Publication: 2020 Sep 01.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Anti-Inflammatory Agents, Non-Steroidal/*chemical synthesis
Imidazoles/*chemistry
Phenols/*chemistry
Prodrugs/*chemical synthesis
Computer Simulation
Czasopismo naukowe
Tytuł :
Modelling quantitative structure activity-activity relationships (QSAARs): auto-pass-pass, a new approach to fill data gaps in environmental risk assessment under the REACH regulation.
Autorzy :
Bouhedjar K; Laboratoire de Synthèse et Biocatalyse Organique, Département de Chimie, Faculté des Sciences, Université Badji Mokhtar Annaba , Annaba, Algeria.; Laboratoire Bioinformatique, Centre de Recherche en Biotechnologie (CRBt) , Constantine, Algeria.; Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche Farmacologiche Mario Negri IRCCS , Milano, Italy.
Benfenati E; Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche Farmacologiche Mario Negri IRCCS , Milano, Italy.
Nacereddine AK; Laboratory of Physical Chemistry and Biology of Materials, Department of Physics and Chemistry, Higher Normal School of Technological Education-Skikda , Skikda, Algeria.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Oct; Vol. 31 (10), pp. 785-801. Date of Electronic Publication: 2020 Sep 03.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Toxicity Tests, Acute*
Aquatic Organisms/*drug effects
Water Pollutants, Chemical/*toxicity
Aliivibrio fischeri/drug effects ; Animals ; Daphnia/drug effects ; Fishes ; Government Regulation ; Microalgae/drug effects ; Models, Chemical ; Risk Assessment ; Tetrahymena pyriformis/drug effects
Czasopismo naukowe
Tytuł :
(Q)SAR tools for the prediction of mutagenic properties: Are they ready for application in pesticide regulation?
Autorzy :
Herrmann K; Department Pesticides Safety, German Federal Institute for Risk Assessment, Berlin, Germany.
Holzwarth A; Department Pesticides Safety, German Federal Institute for Risk Assessment, Berlin, Germany.
Rime S; Department Pesticides Safety, German Federal Institute for Risk Assessment, Berlin, Germany.
Fischer BC; Department Pesticides Safety, German Federal Institute for Risk Assessment, Berlin, Germany.
Kneuer C; Department Pesticides Safety, German Federal Institute for Risk Assessment, Berlin, Germany.
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Źródło :
Pest management science [Pest Manag Sci] 2020 Oct; Vol. 76 (10), pp. 3316-3325. Date of Electronic Publication: 2020 Apr 23.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Published for SCI by Wiley Country of Publication: England NLM ID: 100898744 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1526-4998 (Electronic) Linking ISSN: 1526498X NLM ISO Abbreviation: Pest Manag Sci Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Animals ; Computer Simulation ; Humans ; Mutagenicity Tests ; Mutagens ; Pesticides ; Pilot Projects
Czasopismo naukowe
Tytuł :
Comparative chemometric and quantitative structure-retention relationship analysis of anisotropic lipophilicity of 1-arylsuccinimide derivatives determined in high-performance thin-layer chromatography system with aprotic solvents.
Autorzy :
Kovačević S; University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Banjac MK; University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia. Electronic address: .
Milošević N; University of Novi Sad, Faculty of Medicine, Department of Pharmacy, Hajduk Veljkova 3, 21000 Novi Sad, Serbia.
Ćurčić J; University of Novi Sad, Faculty of Medicine, Department of Pharmacy, Hajduk Veljkova 3, 21000 Novi Sad, Serbia; University Business Academy in Novi Sad, Faculty of Pharmacy Novi Sad, Trg Mladenaca 5, 21000 Novi Sad, Serbia.
Marjanović D; University of Novi Sad, Faculty of Medicine, Department of Pharmacy, Hajduk Veljkova 3, 21000 Novi Sad, Serbia.
Todorović N; University of Novi Sad, Faculty of Medicine, Department of Pharmacy, Hajduk Veljkova 3, 21000 Novi Sad, Serbia.
Krmar J; University of Belgrade, Faculty of Pharmacy, Department of Drug Analysis, Vojvode Stepe 450, 11221 Belgrade, Serbia.
Podunavac-Kuzmanović S; University of Novi Sad, Faculty of Technology Novi Sad, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Banjac N; University of Belgrade, Faculty of Agriculture, 11081 Belgrade-Zemun, Nemanjina 6, Serbia.
Ušćumlić G; University of Belgrade, Faculty of Technology and Metallurgy, Karnegijeva 4, 11000 Belgrade, Serbia.
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Źródło :
Journal of chromatography. A [J Chromatogr A] 2020 Sep 27; Vol. 1628, pp. 461439. Date of Electronic Publication: 2020 Jul 29.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Country of Publication: Netherlands NLM ID: 9318488 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3778 (Electronic) Linking ISSN: 00219673 NLM ISO Abbreviation: J Chromatogr A Subsets: MEDLINE
MeSH Terms :
Chromatography, Thin Layer*
Quantitative Structure-Activity Relationship*
Chemistry Techniques, Analytical/*methods
Solvents/*chemistry
Succinimides/*chemistry
Cluster Analysis ; Computer Simulation ; Principal Component Analysis
Czasopismo naukowe
Tytuł :
In silico enhancement of azo dye adsorption affinity for cellulose fibre through mechanistic interpretation under guidance of QSPR models using Monte Carlo method with index of ideality correlation.
Autorzy :
Kumar P; Department of Chemistry, Kurukshetra University , Kurukshetra, India.
Kumar A; Department of Pharmaceutical Sciences, Guru Jambeshwar University of Science and Technology , Hisar, India.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Sep; Vol. 31 (9), pp. 697-715.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Azo Compounds/*chemistry
Cellulose/*chemistry
Coloring Agents/*chemistry
Adsorption ; Computer Simulation ; Monte Carlo Method
Czasopismo naukowe
Tytuł :
Extending the identification of structural features responsible for anti-SARS-CoV activity of peptide-type compounds using QSAR modelling.
Autorzy :
Masand VH; Department of Chemistry, Vidya Bharati Mahavidyalaya , Amravati, India.
Rastija V; Department of Chemistry, Faculty of Agrobiotechnical Sciences, Josip Juraj Strossmayer University of Osijek , Osijek, Croatia.
Patil MK; Department of Chemistry, Dr. Babasaheb Ambedkar Marathwada University , Aurangabad, India.
Gandhi A; Department of Chemistry, Government College of Arts and Science , Aurangabad, India.
Chapolikar A; Department of Chemistry, Government College of Arts and Science , Aurangabad, India.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Sep; Vol. 31 (9), pp. 643-654. Date of Electronic Publication: 2020 Aug 27.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Antiviral Agents*/chemistry
Antiviral Agents*/pharmacology
Peptides*/chemistry
Peptides*/pharmacology
Quantitative Structure-Activity Relationship*
Betacoronavirus/*drug effects
Betacoronavirus/enzymology ; Cysteine Endopeptidases ; Inhibitory Concentration 50 ; Linear Models ; Molecular Structure ; Viral Nonstructural Proteins/antagonists & inhibitors
SCR Organism :
severe acute respiratory syndrome coronavirus 2
Czasopismo naukowe
Tytuł :
Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish.
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.
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] 2020 Sep; Vol. 31 (9), pp. 655-675. Date of Electronic Publication: 2020 Aug 17.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Fishes*
Quantitative Structure-Activity Relationship*
Toxicity Tests, Acute*
Daphnia/*drug effects
Microalgae/*drug effects
Water Pollutants, Chemical/*toxicity
Animals ; Support Vector Machine
Czasopismo naukowe
Tytuł :
New QSAR models to predict chromosome damaging potential based on the in vivo micronucleus test.
Autorzy :
Van Bossuyt M; Scientific Direction Chemical and Physical Health Risks, Sciensano, Brussels, Belgium; Department of In Vitro Toxicology and Dermato-Cosmetology, Vrije Universiteit Brussel, Brussels, Belgium.
Raitano G; Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy.
Honma M; Division of Genetics and Mutagenesis, National Institute of Health Sciences, Kawasaki, Japan.
Van Hoeck E; Scientific Direction Chemical and Physical Health Risks, Sciensano, Brussels, Belgium.
Vanhaecke T; Department of In Vitro Toxicology and Dermato-Cosmetology, Vrije Universiteit Brussel, Brussels, Belgium.
Rogiers V; Department of In Vitro Toxicology and Dermato-Cosmetology, Vrije Universiteit Brussel, Brussels, Belgium.
Mertens B; Scientific Direction Chemical and Physical Health Risks, Sciensano, Brussels, Belgium. Electronic address: .
Benfenati E; Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy.
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Źródło :
Toxicology letters [Toxicol Lett] 2020 Sep 01; Vol. 329, pp. 80-84. Date of Electronic Publication: 2020 Apr 29.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7709027 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-3169 (Electronic) Linking ISSN: 03784274 NLM ISO Abbreviation: Toxicol. Lett. Subsets: MEDLINE
MeSH Terms :
Computer Simulation*
Databases, Nucleic Acid*
Micronucleus Tests*
Models, Biological*
Quantitative Structure-Activity Relationship*
Chromosomes/*drug effects
Animals ; Sensitivity and Specificity ; Software
Czasopismo naukowe
Tytuł :
Effect of the structural factors of organic compounds on the acute toxicity toward Daphnia magna .
Autorzy :
Tinkov OV; Department of Computer Science, Military Institute of the Ministry of Defense , Tiraspol, Moldova.
Grigorev VY; Department of Computer-aided Molecular Design, Institute of Physiologically Active Compounds of the Russian Academy of Science , Chernogolovka, Russia.
Razdolsky AN; Department of Computer-aided Molecular Design, Institute of Physiologically Active Compounds of the Russian Academy of Science , Chernogolovka, Russia.
Grigoryeva LD; Department of Fundamental Physicochemical Engineering, Moscow State University , Moscow, Russia.
Dearden JC; School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University , Liverpool, UK.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Aug; Vol. 31 (8), pp. 615-641. Date of Electronic Publication: 2020 Jul 27.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Toxicity Tests, Acute*
Daphnia/*drug effects
Organic Chemicals/*toxicity
Water Pollutants, Chemical/*toxicity
Animals ; Molecular Structure ; Support Vector Machine
Czasopismo naukowe
Tytuł :
Exploring QSAR models for assessment of acute fish toxicity of environmental transformation products of pesticides (ETPPs).
Autorzy :
Pandey SK; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India.
Ojha PK; 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 :
Chemosphere [Chemosphere] 2020 Aug; Vol. 252, pp. 126508. Date of Electronic Publication: 2020 Mar 18.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Elsevier Science Ltd Country of Publication: England NLM ID: 0320657 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-1298 (Electronic) Linking ISSN: 00456535 NLM ISO Abbreviation: Chemosphere Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Fishes/*physiology
Pesticides/*toxicity
Water Pollutants, Chemical/*toxicity
Animals ; Aquatic Organisms ; Computer Simulation ; Humans ; Least-Squares Analysis ; Pesticides/chemistry ; Reproducibility of Results ; Water Pollutants, Chemical/chemistry
Czasopismo naukowe
Tytuł :
Quantitative structure-property relationship of distribution coefficients of organic compounds.
Autorzy :
Liu Y; Hunan Provincial Key Laboratory of Environmental Catalysis & Waste Regeneration, College of Materials and Chemical Engineering, Hunan Institute of Engineering , Xiangtan, China.
Yu X; Hunan Provincial Key Laboratory of Environmental Catalysis & Waste Regeneration, College of Materials and Chemical Engineering, Hunan Institute of Engineering , Xiangtan, China.
Chen J; Hunan Provincial Key Laboratory of Environmental Catalysis & Waste Regeneration, College of Materials and Chemical Engineering, Hunan Institute of Engineering , Xiangtan, China.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Aug; Vol. 31 (8), pp. 585-596. Date of Electronic Publication: 2020 Jul 02.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Support Vector Machine*
Organic Chemicals/*chemistry
Czasopismo naukowe
Tytuł :
Autoignition temperature: comprehensive data analysis and predictive models.
Autorzy :
Baskin II; Laboratory of Chemoinformatics, University of Strasbourg, UMR 7140 CNRS/UniStra , Strasbourg, France.
Lozano S; BioLab, Centre de Recherche de Solaize, Total , Solaize, France.
Durot M; BioLab, Centre de Recherche de Solaize, Total , Solaize, France.
Marcou G; Laboratory of Chemoinformatics, University of Strasbourg, UMR 7140 CNRS/UniStra , Strasbourg, France.
Horvath D; Laboratory of Chemoinformatics, University of Strasbourg, UMR 7140 CNRS/UniStra , Strasbourg, France.
Varnek A; Laboratory of Chemoinformatics, University of Strasbourg, UMR 7140 CNRS/UniStra , Strasbourg, France.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Aug; Vol. 31 (8), pp. 597-613. Date of Electronic Publication: 2020 Jul 10.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Fires*
Quantitative Structure-Activity Relationship*
Temperature*
Chemical Phenomena ; Data Analysis ; Models, Chemical
Czasopismo naukowe
Tytuł :
Quantitative structure-activity relationship model for classifying the diverse series of antifungal agents using ratio weighted penalized logistic regression.
Autorzy :
Alharthi AM; Department of Mathematical Sciences, Universiti Teknologi Malaysia , Skudai, Malaysia.
Lee MH; Department of Mathematical Sciences, Universiti Teknologi Malaysia , Skudai, Malaysia.
Algamal ZY; Department of Statistics and Informatics, University of Mosul , Mosul, Iraq.
Al-Fakih AM; Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia , Johor, Malaysia.
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Źródło :
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2020 Aug; Vol. 31 (8), pp. 571-583. Date of Electronic Publication: 2020 Jul 06.
Typ publikacji :
Journal Article
Journal Info :
Publisher: Taylor & Francis Country of Publication: England NLM ID: 9440156 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1029-046X (Electronic) Linking ISSN: 1026776X NLM ISO Abbreviation: SAR QSAR Environ Res Subsets: MEDLINE
MeSH Terms :
Quantitative Structure-Activity Relationship*
Antifungal Agents/*chemistry
Candida albicans/*drug effects
Logistic Models ; Models, Molecular
Czasopismo naukowe

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