المؤلفون: Valentina A. Afonina, Daniyar A. Mazitov, Albina Nurmukhametova, Maxim D. Shevelev, Dina A. Khasanova, Ramil I. Nugmanov, Vladimir A. Burilov, Timur I. Madzhidov, Alexandre Varnek

المصدر: International Journal of Molecular Sciences; Volume 23; Issue 1; Pages: 248

مصطلحات موضوعية: chemoinformatics, reaction informatics, ranking, artificial neural networks, QSAR, condensed graph of reaction, reaction conditions

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Molecular Informatics; https://dx.doi.org/10.3390/ijms23010248

الاتاحة: https://doi.org/10.3390/ijms23010248

المؤلفون: R.I. Nugmanov, T.I. Madzhidov, I.S. Antipin, A.A. Varnek

المصدر: Учёные записки Казанского университета: Серия Естественные науки, Vol 160, Iss 2, Pp 32-39 (2018)

مصطلحات موضوعية: chemoinformatics, chemical reactions, stoichiometric reaction balancing, condensed graph of reaction, Science

وصف الملف: electronic resource

Relation: https://kpfu.ru/an-approach-for-automated-detection-of-missing_340052.html; https://doaj.org/toc/2542-064X; https://doaj.org/toc/2500-218X

URL الوصول: https://doaj.org/article/bb8cc5cae6ea44f2b8723f806e90c5c0

المؤلفون: Gimadiev, T., Madzhidov, T., Tetko, I.V., Nugmanov, R., Casciuc, I., Klimchuk, O., Bodrov, A., Polishchuk, P., Antipin, I., Varnek, A.

المصدر: Mol. Inform. 38:1800104 (2019)

مصطلحات موضوعية: Bimolecular Nucleophilic Substitution Reactions, Condensed Graph Of Reaction, Matched Reaction Pairs, Support Vector Regression, Generative Topographic Mapping, Models Applicability Domain

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/pmid/30468317; info:eu-repo/semantics/altIdentifier/wos/WOS:000464983900002; info:eu-repo/semantics/altIdentifier/isbn/1868-1743; info:eu-repo/semantics/alt; https://push-zb.helmholtz-muenchen.de/frontdoor.php?source_opus=54783; urn:isbn:1868-1743; urn:issn:1868-1743; urn:issn:1868-1751

الاتاحة: https://push-zb.helmholtz-muenchen.de/frontdoor.php?source_opus=54783
https://doi.org/10.1002/minf.201800104

المؤلفون: Valentina A. Afonina, Daniyar A. Mazitov, Albina Nurmukhametova, Maxim D. Shevelev, Dina A. Khasanova, Ramil I. Nugmanov, Vladimir A. Burilov, Timur I. Madzhidov, Alexandre Varnek

المصدر: International Journal of Molecular Sciences, Vol 23, Iss 248, p 248 (2022)
International Journal of Molecular Sciences
International Journal of Molecular Sciences; Volume 23; Issue 1; Pages: 248

مصطلحات موضوعية: chemoinformatics, reaction informatics, ranking, artificial neural networks, QSAR, condensed graph of reaction, reaction conditions, QH301-705.5, Catalysis, Article, Inorganic Chemistry, Physical and Theoretical Chemistry, Biology (General), Molecular Biology, QD1-999, Spectroscopy, Likelihood Functions, Organic Chemistry, Stereoisomerism, General Medicine, Computer Science Applications, Chemistry, Models, Chemical, Hydrogenation

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6553c9475ebe61ec377275efff8a2dc3
https://www.mdpi.com/1422-0067/23/1/248

المؤلفون: Pavel G. Polishchuk, Andrey V. Bodrov, Igor V. Tetko, Timur R. Gimadiev, Timur I. Madzhidov, Alexandre Varnek, Iury Casciuc, Igor S. Antipin, R. I. Nugmanov, Olga Klimchuk

المساهمون: Chimie de la matière complexe (CMC), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut de Science et d'ingénierie supramoléculaires (ISIS), Réseau nanophotonique et optique, Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Matériaux et nanosciences d'Alsace (FMNGE), Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA), Université Louis Pasteur - Strasbourg I-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)

المصدر: Molecular Informatics
Molecular Informatics, Wiley-VCH, 2019, 38 (4), pp.1800104. ⟨10.1002/minf.201800104⟩
Mol. Inform. 38:1800104 (2019)

مصطلحات موضوعية: Support Vector Machine, Hydrocarbons, Cyclic, 01 natural sciences, Bimolecular Nucleophilic Substitution Reactions, Condensed Graph Of Reaction, Matched Reaction Pairs, Support Vector Regression, Generative Topographic Mapping, Models Applicability Domain, Set (abstract data type), 03 medical and health sciences, chemistry.chemical_compound, Reaction rate constant, Nucleophile, Structural Biology, Drug Discovery, Nucleophilic substitution, Reactivity (chemistry), Molecular graph, 030304 developmental biology, Mathematics, 0303 health sciences, Organic Chemistry, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Kinetics, chemistry, Models, Chemical, Test set, Molecular Medicine, Graph (abstract data type), Biological system, Oxidation-Reduction, [CHIM.CHEM]Chemical Sciences/Cheminformatics

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48b12fadb4ad6098420fb144a8dea4d3
https://hal.archives-ouvertes.fr/hal-03384446

المصدر: SCOPUS21911630-2018-8-1-SID85044369841

مصطلحات موضوعية: Aromatic hydroxylation, Condensed graph of reaction (CGR), CYP1A2, Support vector machine (SVM)

Relation: BioNanoScience; 384; https://openrepository.ru/article?id=190214

الاتاحة: https://openrepository.ru/article?id=190214

المؤلفون: Polishchuk P., Antipin I., Varnek A.

المصدر: SCOPUS18681743-2018-SID85057079198

مصطلحات موضوعية: bimolecular nucleophilic substitution reactions, Condensed Graph of Reaction, Generative Topographic Mapping, Matched Reaction Pairs, models applicability domain, Support Vector Regression

Relation: Molecular Informatics; https://openrepository.ru/article?id=189649

الاتاحة: https://openrepository.ru/article?id=189649

المصدر: SCOPUS18681743-2018-SID85053033771

مصطلحات موضوعية: Condensed Graph of Reaction, cycloaddition reactions, Generative Topographic Mapping, QSPR

Relation: Molecular Informatics; https://openrepository.ru/article?id=189647

الاتاحة: https://openrepository.ru/article?id=189647

المؤلفون: Polishchuk P., Madzhidov T., Gimadiev T., Bodrov A., Nugmanov R., Varnek A.

المصدر: SCOPUS0920654X-2017-31-9-SID85026911204

مصطلحات موضوعية: Chemical reactions, Condensed graph of reaction, Mixtures, Rate constant prediction, Reaction fingerprints, Simplex representation of molecular structure

Relation: Journal of Computer-Aided Molecular Design; 31; 829; http://rour.neicon.ru:80/xmlui/bitstream/rour/168379/1/nora.pdf; https://openrepository.ru/article?id=168379

الاتاحة: https://openrepository.ru/article?id=168379

المؤلفون: Nugmanov R., Madzhidov T., Khaliullina G., Baskin I., Antipin I., Varnek A.

المصدر: SCOPUS00224766-2014-55-6-SID84921762878

مصطلحات موضوعية: chemoinformatics, condensed graph of reaction, molecular modeling, nucleophilic substitution, rate constant

Relation: Journal of Structural Chemistry; 55; 1026; http://rour.neicon.ru:80/xmlui/bitstream/rour/175627/1/nora.pdf; https://openrepository.ru/article?id=175627

الاتاحة: https://openrepository.ru/article?id=175627

المؤلفون: Muller, Christophe

Thesis Advisors: Strasbourg, Varnek, Alexandre

مصطلحات موضوعية: Chémoinformatique, Graphe condensé de réaction, QSAR, Métabolisme, Toxicité, Chemoinformatics, Condensed Graph of Reaction, Metabolism, Toxicity, 540, 518

الاتاحة: http://www.theses.fr/2013STRAF004/document

المؤلفون: Muller, Christophe

المساهمون: STAR, ABES

مصطلحات موضوعية: Chémoinformatique, Metabolism, Toxicity, Condensed Graph of Reaction, Métabolisme, Toxicité, QSAR, [CHIM.OTHE] Chemical Sciences/Other, Chemoinformatics, Graphe condensé de réaction

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______166::103aa19218f0f9c29f07c7d994c7d3bc
https://theses.hal.science/tel-00834868

المؤلفون: Muller, Christophe

المساهمون: Strasbourg, Varnek, Alexandre

مصطلحات موضوعية: Chémoinformatique, Graphe condensé de réaction, QSAR, Métabolisme, Toxicité, Chemoinformatics, Condensed Graph of Reaction, Metabolism, Toxicity

Time: 540, 518

Relation: http://www.theses.fr/2013STRAF004/document

الاتاحة: http://www.theses.fr/2013STRAF004/document

المؤلفون: Muller, Christophe

المساهمون: Institut de Chimie de Strasbourg, Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Strasbourg, Alexandre Varnek

المصدر: https://tel.archives-ouvertes.fr/tel-00834868 ; Autre. Université de Strasbourg, 2013. Français. ⟨NNT : 2013STRAF004⟩.

مصطلحات موضوعية: Toxicity, Metabolism, Chemoinformatics, Condensed Graph of Reaction, Toxicité, Métabolisme, QSAR, Graphe condensé de réaction, Chémoinformatique, [CHIM.OTHE]Chemical Sciences/Other

Relation: NNT: 2013STRAF004; tel-00834868; https://tel.archives-ouvertes.fr/tel-00834868; https://tel.archives-ouvertes.fr/tel-00834868/document; https://tel.archives-ouvertes.fr/tel-00834868/file/Muller_Christophe_2013_ED222.pdf

الاتاحة: https://tel.archives-ouvertes.fr/tel-00834868
https://tel.archives-ouvertes.fr/tel-00834868/document
https://tel.archives-ouvertes.fr/tel-00834868/file/Muller_Christophe_2013_ED222.pdf

المؤلفون: Afonina, Valentina A., Mazitov, Daniyar A., Nurmukhametova, Albina, Shevelev, Maxim D., Khasanova, Dina A., Nugmanov, Ramil I., Burilov, Vladimir A., Madzhidov, Timur I., Varnek, Alexandre

مصطلحات الفهرس: chemoinformatics, reaction informatics, ranking, artificial neural networks, QSAR, condensed graph of reaction, reaction conditions, 431, Journal Article, NA

URL: http://hdl.handle.net/2115/84935
https://doi.org/10.3390/ijms23010248
https://doi.org/10.3390/ijms23010248

المصدر: SCOPUS21911630-2018-8-1-SID85044369841

مصطلحات الفهرس: Aromatic hydroxylation, Condensed graph of reaction (CGR), CYP1A2, Support vector machine (SVM), Article

URL: http://hdl.handle.net/rour/190214uri
BioNanoScience
1
8
384

المصدر: SCOPUS18681743-2018-SID85053033771

مصطلحات الفهرس: Condensed Graph of Reaction, cycloaddition reactions, Generative Topographic Mapping, QSPR, Article in Press

URL: http://hdl.handle.net/rour/189647uri
Molecular Informatics

المؤلفون: Polishchuk P., Antipin I., Varnek A.

المصدر: SCOPUS18681743-2018-SID85057079198

مصطلحات الفهرس: bimolecular nucleophilic substitution reactions, Condensed Graph of Reaction, Generative Topographic Mapping, Matched Reaction Pairs, models applicability domain, Support Vector Regression, Article in Press

URL: http://hdl.handle.net/rour/189649uri
Molecular Informatics

المؤلفون: Nugmanov R., Madzhidov T., Khaliullina G., Baskin I., Antipin I., Varnek A.

المصدر: SCOPUS00224766-2014-55-6-SID84921762878

مصطلحات الفهرس: chemoinformatics, condensed graph of reaction, molecular modeling, nucleophilic substitution, rate constant, Article

URL: http://hdl.handle.net/rour/175627uri
Journal of Structural Chemistry
6
55
1026

المؤلفون: Polishchuk P., Madzhidov T., Gimadiev T., Bodrov A., Nugmanov R., Varnek A.

المصدر: SCOPUS0920654X-2017-31-9-SID85026911204

مصطلحات الفهرس: Chemical reactions, Condensed graph of reaction, Mixtures, Rate constant prediction, Reaction fingerprints, Simplex representation of molecular structure, Article

URL: http://hdl.handle.net/rour/168379uri
Journal of Computer-Aided Molecular Design
9
31
829