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Tytuł :
PSC-db: A Structured and Searchable 3D-Database for Plant Secondary Compounds.
Autorzy :
Valdés-Jiménez A; Center for Bioinformatics, Simulations, and Modeling (CBSM), Faculty of Engineering, University of Talca, Talca 3460000, Chile.
Peña-Varas C; Instituto de Ciencias Biomédicas, Universidad Autónoma de Chile, Santiago 8900000, Chile.
Borrego-Muñoz P; Bioorganic Chemistry Laboratory, Facultad de Ciencias Básicas y Aplicadas, Campus Nueva Granada, Universidad Militar Nueva Granada, Cajicá 250247, Colombia.
Arrue L; Instituto de Ciencias Biomédicas, Universidad Autónoma de Chile, Santiago 8900000, Chile.
Alegría-Arcos M; Instituto de Ciencias Biomédicas, Universidad Autónoma de Chile, Santiago 8900000, Chile.
Nour-Eldin H; DynaMo Center, Department of Plant and Environmental Sciences, University of Copenhagen, 1017 Copenhagen, Denmark.
Dreyer I; Center for Bioinformatics, Simulations, and Modeling (CBSM), Faculty of Engineering, University of Talca, Talca 3460000, Chile.
Nuñez-Vivanco G; Center for Bioinformatics, Simulations, and Modeling (CBSM), Faculty of Engineering, University of Talca, Talca 3460000, Chile.
Ramírez D; Instituto de Ciencias Biomédicas, Universidad Autónoma de Chile, Santiago 8900000, Chile.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Feb 20; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 20.
Typ publikacji :
Journal Article
MeSH Terms :
Databases, Chemical*
Phytochemicals/*chemistry
Plants/*chemistry
Molecular Docking Simulation ; Phytochemicals/metabolism ; Plants/metabolism ; Quantitative Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
In Silico Screening of the DrugBank Database to Search for Possible Drugs against SARS-CoV-2.
Autorzy :
Cuesta SA; Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Ingeniería Química, Colegio Politécnico, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, Quito 170901, Ecuador.
Mora JR; Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Ingeniería Química, Colegio Politécnico, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, Quito 170901, Ecuador.
Márquez EA; Grupo de Investigaciones en Química y Biología, Departamento de Química y Biología, Facultad de Ciencias Exactas, Universidad del Norte, Carrera 51B, Km 5, vía Puerto Colombia, Barranquilla 081007, Colombia.
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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 :
Coronavirus 3C Proteases*/antagonists & inhibitors
Coronavirus 3C Proteases*/chemistry
Databases, Chemical*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
RNA-Dependent RNA Polymerase*/antagonists & inhibitors
RNA-Dependent RNA Polymerase*/chemistry
Antiviral Agents/*chemistry
COVID-19/*enzymology
Cysteine Proteinase Inhibitors/*chemistry
SARS-CoV-2/*enzymology
Antiviral Agents/therapeutic use ; COVID-19/drug therapy ; Cysteine Proteinase Inhibitors/therapeutic use ; Drug Evaluation, Preclinical ; Quantitative Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
Computational Determination of Potential Multiprotein Targeting Natural Compounds for Rational Drug Design Against SARS-COV-2.
Autorzy :
Muhseen ZT; Key Laboratory of Ministry of Education for Medicinal Plant Resource and Natural Pharmaceutical Chemistry, Shaanxi Normal University, Xi'an 710062, China.; School of Life Sciences, Shaanxi Normal University, Xi'an 710062, China.
Hameed AR; Department of Medical Laboratory Techniques, School of Life Sciences, Dijlah University College, Baghdad 00964, Iraq.
Al-Hasani HMH; Department of Biotechnology, College of Science, University of Diyala, Baqubah 32001, Iraq.
Ahmad S; Foundation University Medical College, Foundation University Islamabad, Islamabad 44000, Pakistan.
Li G; Key Laboratory of Ministry of Education for Medicinal Plant Resource and Natural Pharmaceutical Chemistry, Shaanxi Normal University, Xi'an 710062, China.; School of Life Sciences, Shaanxi Normal University, Xi'an 710062, China.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2021 Jan 28; Vol. 26 (3). Date of Electronic Publication: 2021 Jan 28.
Typ publikacji :
Journal Article
MeSH Terms :
Databases, Chemical*
Drug Delivery Systems*
Drug Design*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Antiviral Agents/*chemistry
Phytochemicals/*chemistry
SARS-CoV-2/*chemistry
Viral Proteins/*chemistry
Antiviral Agents/therapeutic use ; COVID-19/drug therapy ; COVID-19/epidemiology ; Humans ; Pandemics ; Phytochemicals/therapeutic use ; SARS-CoV-2/metabolism ; Viral Proteins/antagonists & inhibitors
Czasopismo naukowe
Tytuł :
DrugSpaceX: a large screenable and synthetically tractable database extending drug space.
Autorzy :
Yang T; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China.; School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, Hangzhou 310024, China.
Li Z; School of Information Management, Dezhou University, No. 566 University Rd. West, Dezhou 253023, Shandong, China.
Chen Y; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China.
Feng D; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Chemistry, College of Sciences, Shanghai University, Shanghai, China.
Wang G; School of Information Management, Dezhou University, No. 566 University Rd. West, Dezhou 253023, Shandong, China.
Fu Z; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Nanjing University of Chinese Medicine, 138 Xianlin Road, Jiangsu, Nanjing 210023, China.
Ding X; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China.
Tan X; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China.
Zhao J; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China.
Luo X; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China.
Chen K; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China.
Jiang H; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China.; School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, Hangzhou 310024, China.; School of Life Science and Technology, ShanghaiTech University, 393 Huaxiazhong Road, Shanghai 200031, China.
Zheng M; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Department of Pharmacy, University of Chinese Academy of Sciences, No.19A Yuquan Road, Beijing 100049, China.
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Źródło :
Nucleic acids research [Nucleic Acids Res] 2021 Jan 08; Vol. 49 (D1), pp. D1170-D1178.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Databases, Chemical*
Databases, Pharmaceutical*
Drug Discovery/*methods
Drugs, Investigational/*pharmacology
Prescription Drugs/*pharmacology
Small Molecule Libraries/*pharmacology
Discoidin Domain Receptor 1/antagonists & inhibitors ; Discoidin Domain Receptor 1/chemistry ; Discoidin Domain Receptor 1/metabolism ; Drug Design ; Drugs, Investigational/chemistry ; Fibrosis/drug therapy ; Humans ; Internet ; Ligands ; Prescription Drugs/chemistry ; Small Molecule Libraries/chemistry ; Software
Czasopismo naukowe
Tytuł :
Global Substance Registration System: consistent scientific descriptions for substances related to health.
Autorzy :
Peryea T; Office of the Commissioner, US Food and Drug Administration, Silver Spring, MD 20993, USA.; Informatics, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, MD 20892, USA.
Southall N; Informatics, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, MD 20892, USA.
Miller M; Informatics, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, MD 20892, USA.
Katzel D; Informatics, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, MD 20892, USA.
Anderson N; Informatics, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, MD 20892, USA.
Neyra J; Informatics, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, MD 20892, USA.
Stemann S; Informatics, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, MD 20892, USA.
Nguyễn ÐT; Informatics, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, MD 20892, USA.
Amugoda D; Informatics, National Center for Advancing Translational Sciences, National Institutes of Health, Bethesda, MD 20892, USA.
Newatia A; Office of the Commissioner, US Food and Drug Administration, Silver Spring, MD 20993, USA.
Ghazzaoui R; Office of the Commissioner, US Food and Drug Administration, Silver Spring, MD 20993, USA.
Johanson E; Office of the Commissioner, US Food and Drug Administration, Silver Spring, MD 20993, USA.
Diederik H; College ter Beoordeling van Geneesmiddelen, 3531 AH Utrecht, Netherlands.
Callahan L; Office of the Commissioner, US Food and Drug Administration, Silver Spring, MD 20993, USA.
Switzer F; Office of the Commissioner, US Food and Drug Administration, Silver Spring, MD 20993, USA.
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Źródło :
Nucleic acids research [Nucleic Acids Res] 2021 Jan 08; Vol. 49 (D1), pp. D1179-D1185.
Typ publikacji :
Journal Article; Research Support, N.I.H., Intramural; Research Support, U.S. Gov't, P.H.S.
MeSH Terms :
Databases, Chemical*
Databases, Factual*
Databases, Pharmaceutical*
Public Health/*legislation & jurisprudence
Biological Products/chemistry ; Biological Products/classification ; Datasets as Topic ; Drugs, Investigational/chemistry ; Drugs, Investigational/classification ; Humans ; Internet ; Nucleic Acids/chemistry ; Nucleic Acids/classification ; Polymers/chemistry ; Polymers/classification ; Prescription Drugs/chemistry ; Prescription Drugs/classification ; Proteins/chemistry ; Proteins/classification ; Public Health/methods ; Small Molecule Libraries/chemistry ; Small Molecule Libraries/classification ; Software ; United States ; United States Food and Drug Administration ; Xenobiotics/chemistry ; Xenobiotics/classification
Czasopismo naukowe
Tytuł :
PubChem in 2021: new data content and improved web interfaces.
Autorzy :
Kim S; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Chen J; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Cheng T; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Gindulyte A; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
He J; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
He S; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Li Q; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Shoemaker BA; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Thiessen PA; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Yu B; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Zaslavsky L; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Zhang J; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
Bolton EE; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.
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Źródło :
Nucleic acids research [Nucleic Acids Res] 2021 Jan 08; Vol. 49 (D1), pp. D1388-D1395.
Typ publikacji :
Journal Article; Research Support, N.I.H., Intramural
MeSH Terms :
Databases, Chemical*
User-Computer Interface*
COVID-19/*prevention & control
Information Storage and Retrieval/*statistics & numerical data
SARS-CoV-2/*isolation & purification
COVID-19/epidemiology ; COVID-19/virology ; Drug Discovery/statistics & numerical data ; Epidemics ; Humans ; Information Storage and Retrieval/methods ; Internet ; Public Health/statistics & numerical data ; SARS-CoV-2/physiology ; Software
Czasopismo naukowe
Tytuł :
PROTAC-DB: an online database of PROTACs.
Autorzy :
Weng G; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.; State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, China.
Shen C; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
Cao D; Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410004, Hunan, China.
Gao J; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
Dong X; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
He Q; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
Yang B; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
Li D; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
Wu J; College of Computer Science and Technology, Zhejiang University, Hangzhou 310058, Zhejiang, China.
Hou T; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.; State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, China.
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Źródło :
Nucleic acids research [Nucleic Acids Res] 2021 Jan 08; Vol. 49 (D1), pp. D1381-D1387.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Databases, Chemical*
Software*
Drug Delivery Systems/*methods
Pharmaceutical Preparations/*chemistry
Proteasome Endopeptidase Complex/*drug effects
Small Molecule Libraries/*chemistry
Binding Sites ; Drug Discovery ; Humans ; Internet ; Ligands ; Pharmaceutical Preparations/classification ; Protein Binding ; Proteolysis/drug effects ; Small Molecule Libraries/classification ; Small Molecule Libraries/pharmacology ; Ubiquitin-Protein Ligases/genetics ; Ubiquitin-Protein Ligases/metabolism ; Ubiquitination/drug effects
Czasopismo naukowe
Tytuł :
StreptomeDB 3.0: an updated compendium of streptomycetes natural products.
Autorzy :
Moumbock AFA; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Straße 9, D-79104 Freiburg, Germany.
Gao M; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Straße 9, D-79104 Freiburg, Germany.
Qaseem A; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Straße 9, D-79104 Freiburg, Germany.
Li J; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Straße 9, D-79104 Freiburg, Germany.
Kirchner PA; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Straße 9, D-79104 Freiburg, Germany.
Ndingkokhar B; Department of Organic Chemistry, University of Yaoundé I, P. O. Box 812, Yaoundé, Cameroon.
Bekono BD; Department of Physics, Higher Teacher Training College, University of Yaoundé I, P. O. Box 47, Yaoundé, Cameroon.
Simoben CV; Department of Pharmaceutical Chemistry, Martin-Luther-Universität Halle-Wittenberg, Wolfgang-Langenbeck Straße 4, D-06120 Halle (Saale), Germany.
Babiaka SB; Department of Chemistry, University of Buea, P. O. Box 63, Buea, Cameroon.
Malange YI; Department of Chemistry, University of Buea, P. O. Box 63, Buea, Cameroon.
Sauter F; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Straße 9, D-79104 Freiburg, Germany.
Zierep P; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Straße 9, D-79104 Freiburg, Germany.
Ntie-Kang F; Department of Pharmaceutical Chemistry, Martin-Luther-Universität Halle-Wittenberg, Wolfgang-Langenbeck Straße 4, D-06120 Halle (Saale), Germany.; Department of Chemistry, University of Buea, P. O. Box 63, Buea, Cameroon.; Institute of Botany, Technische Universität Dresden, Zellescher Weg 20b, D-01217 Dresden, Germany.
Günther S; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Straße 9, D-79104 Freiburg, Germany.
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Źródło :
Nucleic acids research [Nucleic Acids Res] 2021 Jan 08; Vol. 49 (D1), pp. D600-D604.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Databases, Chemical*
Biological Products/*chemistry
Streptomyces/*metabolism
Anti-Bacterial Agents/chemistry
Czasopismo naukowe
Tytuł :
RefMet: a reference nomenclature for metabolomics.
Autorzy :
Fahy E; Department of Bioengineering, University of California San Diego, La Jolla, CA, USA. .
Subramaniam S; Department of Bioengineering, University of California San Diego, La Jolla, CA, USA.
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Źródło :
Nature methods [Nat Methods] 2020 Dec; Vol. 17 (12), pp. 1173-1174.
Typ publikacji :
Letter; Research Support, N.I.H., Extramural
MeSH Terms :
Databases, Chemical*
Metabolome*
Terminology as Topic*
Humans ; Metabolomics ; Molecular Sequence Annotation
Raport
Tytuł :
METLIN MS molecular standards database: a broad chemical and biological resource.
Autorzy :
Xue J; Scripps Center for Metabolomics and Mass Spectrometry, Scripps Research Institute, La Jolla, CA, USA.
Guijas C; Scripps Center for Metabolomics and Mass Spectrometry, Scripps Research Institute, La Jolla, CA, USA.
Benton HP; Scripps Center for Metabolomics and Mass Spectrometry, Scripps Research Institute, La Jolla, CA, USA.
Warth B; Department of Food Chemistry and Toxicology, Faculty of Chemistry, University of Vienna, Vienna, Austria.
Siuzdak G; Scripps Center for Metabolomics and Mass Spectrometry, Scripps Research Institute, La Jolla, CA, USA. .; Department of Molecular and Computational Biology, Scripps Research Institute, La Jolla, CA, USA. .
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Źródło :
Nature methods [Nat Methods] 2020 Oct; Vol. 17 (10), pp. 953-954.
Typ publikacji :
Letter; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Databases, Chemical*
Tandem Mass Spectrometry*
Molecular Structure
Raport
Tytuł :
EffectorK, a comprehensive resource to mine for Ralstonia, Xanthomonas, and other published effector interactors in the Arabidopsis proteome.
Autorzy :
González-Fuente M; Laboratoire des Interactions Plantes Micro-organismes, INRAE, CNRS, Université de Toulouse, Castanet-Tolosan, France.
Carrère S; Laboratoire des Interactions Plantes Micro-organismes, INRAE, CNRS, Université de Toulouse, Castanet-Tolosan, France.
Monachello D; Institut des Sciences des Plantes de Paris Saclay, UEVE, INRAE, CNRS, Université Paris Sud, Université Paris-Saclay, Gif-sur-Yvette, France.; Université de Paris, Gif-sur-Yvette, France.
Marsella BG; Department of Biology, University of Alabama at Birmingham, Birmingham, AL, USA.
Cazalé AC; Laboratoire des Interactions Plantes Micro-organismes, INRAE, CNRS, Université de Toulouse, Castanet-Tolosan, France.
Zischek C; Laboratoire des Interactions Plantes Micro-organismes, INRAE, CNRS, Université de Toulouse, Castanet-Tolosan, France.
Mitra RM; Department of Biology, Carleton College, Northfield, MN, USA.
Rezé N; Institut des Sciences des Plantes de Paris Saclay, UEVE, INRAE, CNRS, Université Paris Sud, Université Paris-Saclay, Gif-sur-Yvette, France.; Université de Paris, Gif-sur-Yvette, France.
Cottret L; Laboratoire des Interactions Plantes Micro-organismes, INRAE, CNRS, Université de Toulouse, Castanet-Tolosan, France.
Mukhtar MS; Department of Biology, University of Alabama at Birmingham, Birmingham, AL, USA.
Lurin C; Institut des Sciences des Plantes de Paris Saclay, UEVE, INRAE, CNRS, Université Paris Sud, Université Paris-Saclay, Gif-sur-Yvette, France.; Université de Paris, Gif-sur-Yvette, France.
Noël LD; Laboratoire des Interactions Plantes Micro-organismes, INRAE, CNRS, Université de Toulouse, Castanet-Tolosan, France.
Peeters N; Laboratoire des Interactions Plantes Micro-organismes, INRAE, CNRS, Université de Toulouse, Castanet-Tolosan, France.
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Źródło :
Molecular plant pathology [Mol Plant Pathol] 2020 Oct; Vol. 21 (10), pp. 1257-1270. Date of Electronic Publication: 2020 Aug 15.
Typ publikacji :
Journal Article; Meta-Analysis; Research Support, Non-U.S. Gov't
MeSH Terms :
Arabidopsis*/metabolism
Arabidopsis*/microbiology
Databases, Chemical*
Disease Resistance*/physiology
Protein Interaction Maps*
Arabidopsis Proteins/metabolism ; Bacterial Proteins/metabolism ; Host-Pathogen Interactions ; Plant Diseases/microbiology ; Proteome/metabolism ; Ralstonia/metabolism ; Software ; Virulence Factors/metabolism ; Xanthomonas/metabolism ; Xanthomonas campestris/metabolism
SCR Organism :
Ralstonia pseudosolanacearum
Czasopismo naukowe
Tytuł :
ReDU: a framework to find and reanalyze public mass spectrometry data.
Autorzy :
Jarmusch AK; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Wang M; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Aceves CM; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Advani RS; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Aguirre S; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Aksenov AA; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Aleti G; Department of Psychiatry, Stein Clinical Research, University of California, San Diego, La Jolla, CA, USA.
Aron AT; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Bauermeister A; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Institute of Biomedical Sciences, Universidade de São Paulo, São Paulo, Brazil.
Bolleddu S; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Bouslimani A; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Caraballo Rodriguez AM; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Chaar R; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Coras R; Department of Medicine, University of California, San Diego, La Jolla, CA, USA.
Elijah EO; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Ernst M; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.; Center for Newborn Screening, Department of Congenital Disorders, Statens Serum Institut, Copenhagen, Denmark.
Gauglitz JM; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Gentry EC; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Husband M; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Jarmusch SA; Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Old Aberdeen, UK.
Jones KL 2nd; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Kamenik Z; Institute of Microbiology, Czech Academy of Sciences, Videnska, Czech Republic.
Le Gouellec A; TIMC-IMAG, Univ. Grenoble Alpes, CNRS, Grenoble INP, CHU Grenoble Alpes, Grenoble, France.
Lu A; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
McCall LI; Department of Chemistry and Biochemistry, Department of Microbiology and Plant Biology, and Laboratories of Molecular Anthropology and Microbiome Research, University of Oklahoma, Norman, OK, USA.
McPhail KL; Department of Pharmaceutical Sciences, College of Pharmacy, Oregon State University, Corvallis, OR, USA.
Meehan MJ; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Melnik AV; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Menezes RC; Research Group Mass Spectrometry, Max Planck Institute for Chemical Ecology, Jena, Germany.
Montoya Giraldo YA; Grupo de Investigación en Ciencias Biológicas y Bioprocesos (CIBIOP), Department of Biological Sciences, Universidad EAFIT, Medellín, Colombia.
Nguyen NH; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Nothias LF; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Nothias-Esposito M; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Panitchpakdi M; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
Petras D; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.; Scripps Institution of Oceanography, University of California, San Diego, La Jolla, CA, USA.
Quinn RA; Department of Biochemistry and Molecular Biology, Michigan State University, Lansing, MI, USA.
Sikora N; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
van der Hooft JJJ; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Bioinformatics Group, Wageningen University, Wageningen, the Netherlands.
Vargas F; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.; Division of Biological Sciences, University of California, San Diego, La Jolla, CA, USA.
Vrbanac A; Department of Pediatrics, School of Medicine, University of California, San Diego, La Jolla, CA, USA.
Weldon KC; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.; Center for Microbiome Innovation, University of California, San Diego, La Jolla, CA, USA.
Knight R; Department of Pediatrics, School of Medicine, University of California, San Diego, La Jolla, CA, USA.; Center for Microbiome Innovation, University of California, San Diego, La Jolla, CA, USA.; Department of Computer Science and Engineering, University of California, San Diego, La Jolla, CA, USA.; Department of Bioengineering, University of California, San Diego, La Jolla, CA, USA.
Bandeira N; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.; Center for Microbiome Innovation, University of California, San Diego, La Jolla, CA, USA.; Department of Computer Science and Engineering, University of California, San Diego, La Jolla, CA, USA.
Dorrestein PC; Collaborative Mass Spectrometry Innovation Center, University of California, San Diego, La Jolla, CA, USA. .; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA. .; Department of Pediatrics, School of Medicine, University of California, San Diego, La Jolla, CA, USA. .; Center for Microbiome Innovation, University of California, San Diego, La Jolla, CA, USA. .
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Źródło :
Nature methods [Nat Methods] 2020 Sep; Vol. 17 (9), pp. 901-904. Date of Electronic Publication: 2020 Aug 17.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
MeSH Terms :
Databases, Chemical*
Mass Spectrometry*
Software*
Metabolomics/*methods
Metadata ; Models, Chemical
Czasopismo naukowe
Tytuł :
A new paradigm in threshold of toxicological concern based on chemoinformatics analysis of a highly curated database enriched with antimicrobials.
Autorzy :
Yang C; Altamira LLC, Columbus, OH, 43235, USA; Molecular Networks GmbH, Nürnberg, Germany; The Ohio State University, OH, 43210, USA. Electronic address: .
Cheeseman M; Steptoe & Johnson LLC, Washington, DC, 20036, USA.
Rathman J; Altamira LLC, Columbus, OH, 43235, USA; The Ohio State University, OH, 43210, USA.
Mostrag A; Altamira LLC, Columbus, OH, 43235, USA.
Skoulis N; Steptoe & Johnson LLC, Washington, DC, 20036, USA.
Vitcheva V; Altamira LLC, Columbus, OH, 43235, USA.
Goldberg S; Steptoe & Johnson LLC, Washington, DC, 20036, USA.
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Źródło :
Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association [Food Chem Toxicol] 2020 Sep; Vol. 143, pp. 111561. Date of Electronic Publication: 2020 Jul 05.
Typ publikacji :
Journal Article
MeSH Terms :
Cheminformatics*
Databases, Chemical*
Anti-Infective Agents/*toxicity
Hazardous Substances/*toxicity
Animals ; Anti-Infective Agents/chemistry ; Drug-Related Side Effects and Adverse Reactions ; Humans
Czasopismo naukowe
Tytuł :
Prediction of Premature Termination Codon Suppressing Compounds for Treatment of Duchenne Muscular Dystrophy Using Machine Learning.
Autorzy :
Wang K; MAP program, University of California San Diego (UCSD), La Jolla, CA 92093, USA.
Romm EL; Curematch Inc., 6440 Lusk Blvd, Suite D206, San Diego, CA 92121, USA.
Kouznetsova VL; San Diego Supercomputer Center, University of California San Diego (UCSD), La Jolla, CA 92093, USA.
Tsigelny IF; Curematch Inc., 6440 Lusk Blvd, Suite D206, San Diego, CA 92121, USA.; San Diego Supercomputer Center, University of California San Diego (UCSD), La Jolla, CA 92093, USA.; Dept. of Neurosciences, University of California San Diego (UCSD), La Jolla, CA 92093, USA.
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Źródło :
Molecules (Basel, Switzerland) [Molecules] 2020 Aug 26; Vol. 25 (17). Date of Electronic Publication: 2020 Aug 26.
Typ publikacji :
Journal Article
MeSH Terms :
Codon, Terminator*
Databases, Chemical*
Dystrophin*/biosynthesis
Dystrophin*/genetics
Machine Learning*
Muscular Dystrophy, Duchenne*/drug therapy
Muscular Dystrophy, Duchenne*/genetics
Muscular Dystrophy, Duchenne*/metabolism
Muscular Dystrophy, Duchenne*/pathology
Humans
Czasopismo naukowe
Tytuł :
A mass spectrometry database for identification of saponins in plants.
Autorzy :
Huang FQ; State Key Laboratory of Natural Medicines, School of Traditional Chinese Pharmacy, China Pharmaceutical University, #639 Longmian Avenue, Jiangning District, Nanjing 211198, China.
Dong X; State Key Laboratory of Natural Medicines, School of Traditional Chinese Pharmacy, China Pharmaceutical University, #639 Longmian Avenue, Jiangning District, Nanjing 211198, China; Department of Biostatistics, School of Public Health, Nanjing Medical University, Nanjing, China; Department of Environmental Health, Harvard T.H. Chan School of Public Health, Boston, MA, USA.
Yin X; State Key Laboratory of Natural Medicines, School of Traditional Chinese Pharmacy, China Pharmaceutical University, #639 Longmian Avenue, Jiangning District, Nanjing 211198, China.
Fan Y; Department of Epidemiology and Health Statistics, School of Public Health, Southeast University, Nanjing, China.
Fan Y; State Key Laboratory of Natural Medicines, School of Traditional Chinese Pharmacy, China Pharmaceutical University, #639 Longmian Avenue, Jiangning District, Nanjing 211198, China.
Mao C; State Key Laboratory of Natural Medicines, School of Traditional Chinese Pharmacy, China Pharmaceutical University, #639 Longmian Avenue, Jiangning District, Nanjing 211198, China.
Zhou W; State Key Laboratory of Natural Medicines, School of Traditional Chinese Pharmacy, China Pharmaceutical University, #639 Longmian Avenue, Jiangning District, Nanjing 211198, China. Electronic address: .
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Źródło :
Journal of chromatography. A [J Chromatogr A] 2020 Aug 16; Vol. 1625, pp. 461296. Date of Electronic Publication: 2020 Jun 03.
Typ publikacji :
Journal Article
MeSH Terms :
Databases, Chemical*
Plants/*chemistry
Saponins/*analysis
Logistic Models ; Metabolome ; Metabolomics ; Tandem Mass Spectrometry/methods
Czasopismo naukowe
Tytuł :
FastTargetPred: a program enabling the fast prediction of putative protein targets for input chemical databases.
Autorzy :
Chaput L; Univ. Lille, Inserm, Institut Pasteur de Lille, U1177-Drugs and Molecules for Living Systems, Lille F-59000, France.
Guillaume V; Univ. Lille, Inserm, Institut Pasteur de Lille, U1177-Drugs and Molecules for Living Systems, Lille F-59000, France.
Singh N; Univ. Lille, Inserm, Institut Pasteur de Lille, U1177-Drugs and Molecules for Living Systems, Lille F-59000, France.
Deprez B; Univ. Lille, Inserm, Institut Pasteur de Lille, U1177-Drugs and Molecules for Living Systems, Lille F-59000, France.
Villoutreix BO; Univ. Lille, Inserm, Institut Pasteur de Lille, U1177-Drugs and Molecules for Living Systems, Lille F-59000, France.
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Źródło :
Bioinformatics (Oxford, England) [Bioinformatics] 2020 Aug 15; Vol. 36 (14), pp. 4225-4226.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Databases, Chemical*
Software*
Computers ; Databases, Factual ; Ligands
Czasopismo naukowe
Tytuł :
Glutantβase: a database for improving the rational design of glucose-tolerant β-glucosidases.
Autorzy :
Mariano D; Laboratory of Bioinformatics and Systems. Department of Computer Science, Universidade Federal de Minas Gerais, Belo Horizonte, 31270-901, Brazil. .
Pantuza N; Laboratory of Bioinformatics and Systems. Department of Computer Science, Universidade Federal de Minas Gerais, Belo Horizonte, 31270-901, Brazil.
Santos LH; Laboratory of Bioinformatics and Systems. Department of Computer Science, Universidade Federal de Minas Gerais, Belo Horizonte, 31270-901, Brazil.
Rocha REO; Laboratory of Bioinformatics and Systems. Department of Computer Science, Universidade Federal de Minas Gerais, Belo Horizonte, 31270-901, Brazil.
de Lima LHF; Laboratory of Molecular Modelling and Bioinformatics (LAMMB), Department of Physical and Biological Sciences, Universidade Federal de São João Del-Rei, Campus Sete Lagoas, Sete Lagoas, 35701-970, Brazil.
Bleicher L; Protein Computational Biology Laboratory, Department of Biochemistry and Immunology, Universidade Federal de Minas Gerais, Belo Horizonte, 31270-901, Brazil.
de Melo-Minardi RC; Laboratory of Bioinformatics and Systems. Department of Computer Science, Universidade Federal de Minas Gerais, Belo Horizonte, 31270-901, Brazil. .
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Źródło :
BMC molecular and cell biology [BMC Mol Cell Biol] 2020 Jul 01; Vol. 21 (1), pp. 50. Date of Electronic Publication: 2020 Jul 01.
Typ publikacji :
Journal Article
MeSH Terms :
Databases, Chemical*
beta-Glucosidase*/chemical synthesis
beta-Glucosidase*/chemistry
beta-Glucosidase*/genetics
Biofuels/*microbiology
Amino Acid Sequence ; Bacteria/genetics ; Bacteria/metabolism ; Cellobiose/chemistry ; Genes, Bacterial ; Glucose/adverse effects ; Glucose/chemistry ; Lignin/metabolism ; Models, Molecular ; Molecular Docking Simulation ; Mutation ; Paenibacillus polymyxa/genetics ; Paenibacillus polymyxa/metabolism ; Protein Conformation ; Streptomyces/genetics ; Streptomyces/metabolism
Czasopismo naukowe
Tytuł :
Fr-PPIChem: An Academic Compound Library Dedicated to Protein-Protein Interactions.
Autorzy :
Bosc N; Inserm U973 MTi, 25 rue Hélène Brion 75013 Paris, France.; Institut Pasteur, Unité de Bioinformatique Structurale, CNRS UMR3528, 28 rue du Dr Roux, 75015 Paris, France.
Muller C; IPC Drug Discovery Platform, Institut Paoli-Calmettes, 232 Boulevard de Sainte-Marguerite, 13009, Marseille, France.
Hoffer L; CRCM, CNRS, INSERM, Institut Paoli-Calmettes, Aix-Marseille Univ, 13009, Marseille, France.
Lagorce D; Université de Paris, INSERM US14, Plateforme Maladies Rares - Orphanet, 75014, Paris, France.
Bourg S; Institut de Chimie Organique et Analytique (ICOA), Université d'Orléans, UMR CNRS 7311, BP 6759, 45067 Orléans, France.
Derviaux C; IPC Drug Discovery Platform, Institut Paoli-Calmettes, 232 Boulevard de Sainte-Marguerite, 13009, Marseille, France.
Gourdel ME; Hybrigenics Services SAS, 1 rue Pierre Fontaine, 91000 Evry Courcouronnes, France.
Rain JC; Hybrigenics Services SAS, 1 rue Pierre Fontaine, 91000 Evry Courcouronnes, France.
Miller TW; IPC Drug Discovery Platform, Institut Paoli-Calmettes, 232 Boulevard de Sainte-Marguerite, 13009, Marseille, France.
Villoutreix BO; Université de Lille, INSERM, Institut Pasteur de Lille, U1177 - Drugs and Molecules for living Systems, 59000, Lille, France.
Miteva MA; Inserm U1268 MCTR, CNRS UMR 8038 CiTCoM - Univ. De Paris, Faculté de Pharmacie de Paris, 75006, Paris, France.
Bonnet P; Institut de Chimie Organique et Analytique (ICOA), Université d'Orléans, UMR CNRS 7311, BP 6759, 45067 Orléans, France.
Morelli X; IPC Drug Discovery Platform, Institut Paoli-Calmettes, 232 Boulevard de Sainte-Marguerite, 13009, Marseille, France.; CRCM, CNRS, INSERM, Institut Paoli-Calmettes, Aix-Marseille Univ, 13009, Marseille, France.
Sperandio O; Inserm U973 MTi, 25 rue Hélène Brion 75013 Paris, France.; Institut Pasteur, Unité de Bioinformatique Structurale, CNRS UMR3528, 28 rue du Dr Roux, 75015 Paris, France.
Roche P; CRCM, CNRS, INSERM, Institut Paoli-Calmettes, Aix-Marseille Univ, 13009, Marseille, France.
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Źródło :
ACS chemical biology [ACS Chem Biol] 2020 Jun 19; Vol. 15 (6), pp. 1566-1574. Date of Electronic Publication: 2020 May 05.
Typ publikacji :
Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
MeSH Terms :
Databases, Chemical*
Protein Interaction Maps*
High-Throughput Screening Assays/*methods
Small Molecule Libraries/*chemistry
Drug Discovery ; Models, Chemical ; Reproducibility of Results
Czasopismo naukowe
Tytuł :
Pharmacoinformatics approach based identification of potential Nsp15 endoribonuclease modulators for SARS-CoV-2 inhibition.
Autorzy :
Savale RU; Department of Bioinformatics, Rajiv Gandhi Institute of IT and Biotechnology, Bharati Vidyapeeth Deemed University, Pune-Satara Road, Pune, India.
Bhowmick S; Department of Chemical Technology, University of Calcutta, 92, A.P.C. Road, Kolkata, 700009, India.
Osman SM; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia. Electronic address: .
Alasmary FA; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
Almutairi TM; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
Abdullah DS; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
Patil PC; Department of Bioinformatics, Rajiv Gandhi Institute of IT and Biotechnology, Bharati Vidyapeeth Deemed University, Pune-Satara Road, Pune, India.
Islam MA; Division of Pharmacy and Optometry, School of Health Sciences, Faculty of Biology, Medicine and Health, University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom; School of Health Sciences, University of Kwazulu-Natal, Westville Campus, Durban, South Africa; Department of Chemical Pathology, Faculty of Health Sciences, University of Pretoria and National Health Laboratory Service Tshwane Academic Division, Pretoria, South Africa. Electronic address: .
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Źródło :
Archives of biochemistry and biophysics [Arch Biochem Biophys] 2021 Mar 30; Vol. 700, pp. 108771. Date of Electronic Publication: 2021 Jan 21.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Antiviral Agents/*pharmacology
COVID-19/*drug therapy
COVID-19/*virology
Endoribonucleases/*antagonists & inhibitors
SARS-CoV-2/*drug effects
SARS-CoV-2/*enzymology
Viral Nonstructural Proteins/*antagonists & inhibitors
Antiviral Agents/chemistry ; Antiviral Agents/pharmacokinetics ; COVID-19/metabolism ; Databases, Chemical ; Drug Evaluation, Preclinical ; Endoribonucleases/chemistry ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacokinetics ; Enzyme Inhibitors/pharmacology ; Humans ; In Vitro Techniques ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; User-Computer Interface ; Viral Nonstructural Proteins/chemistry
Czasopismo naukowe
Tytuł :
Predicting Potential Endocrine Disrupting Chemicals Binding to Estrogen Receptor α (ERα) Using a Pipeline Combining Structure-Based and Ligand-Based in Silico Methods.
Autorzy :
Sellami A; Laboratoire GBCM, EA 7528, Conservatoire National des Arts et Métiers, Hésam Université, 2 rue Conté, F-75003 Paris, France.
Montes M; Laboratoire GBCM, EA 7528, Conservatoire National des Arts et Métiers, Hésam Université, 2 rue Conté, F-75003 Paris, France.
Lagarde N; Laboratoire GBCM, EA 7528, Conservatoire National des Arts et Métiers, Hésam Université, 2 rue Conté, F-75003 Paris, France.
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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 :
Molecular Docking Simulation*
Endocrine Disruptors/*chemistry
Estrogen Receptor alpha/*chemistry
Binding Sites ; Databases, Chemical ; Datasets as Topic ; Endocrine Disruptors/classification ; Endocrine Disruptors/metabolism ; Estrogen Receptor alpha/metabolism ; Humans ; Ligands ; Protein Binding ; Research Design ; Sensitivity and Specificity ; Structure-Activity Relationship ; United States ; United States Environmental Protection Agency
Czasopismo naukowe

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