المؤلفون: Erlinda V. Ortiz, Nieves Carolina Comelli, Daniel Oscar Bennardi, Pablo R. Duchowicz

المصدر: SAR and QSAR in Environmental Research. 32:395-410

مصطلحات موضوعية: Quantitative structure–activity relationship, Multivariable linear regression, biology, 010405 organic chemistry, Chemistry, Bioengineering, General Medicine, biology.organism_classification, 01 natural sciences, 0104 chemical sciences, law.invention, 010404 medicinal & biomolecular chemistry, law, Molecular descriptor, Drug Discovery, Molecular Medicine, Housefly, Biological system, Essential oil

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c53537fabb55bdb53efdf25523afa56d
https://doi.org/10.1080/1062936x.2021.1905711

المؤلفون: Maria Rosa Rodriguez, Pablo R. Duchowicz, Nieves Carolina Comelli

المصدر: International Journal of Quantitative Structure-Property Relationships. 6:45-62

مصطلحات موضوعية: Quantitative structure–activity relationship, Chemistry, Computational chemistry, Reactivity (chemistry)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::fcb96afdbea167c9b0df79bca326690d
https://doi.org/10.4018/ijqspr.2021010104

المؤلفون: Erlinda V. Ortiz, Nieves Carolina Comelli, Daniel Oscar Bennardi, Pablo R. Duchowicz

المصدر: Journal of molecular graphicsmodelling. 101

مصطلحات موضوعية: Quantitative structure–activity relationship, 2019-20 coronavirus outbreak, Insecticides, Coronavirus disease 2019 (COVID-19), Molecular Structure, 010405 organic chemistry, Chemistry, Molecular Conformation, Quantitative Structure-Activity Relationship, Feature selection, 01 natural sciences, Computer Graphics and Computer-Aided Design, 0104 chemical sciences, law.invention, 010404 medicinal & biomolecular chemistry, law, Molecular descriptor, Linear regression, Materials Chemistry, Oils, Volatile, Physical and Theoretical Chemistry, Biological system, Spectroscopy, Essential oil, Replacement method

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40c04c9a34f76b52bffa636ca17187f0
https://pubmed.ncbi.nlm.nih.gov/32961479

المؤلفون: Cláudia Fidelis Marinho, Pablo R. Duchowicz, Erlinda V. Ortiz, Oscar Romero, Nieves Carolina Comelli, Adrian Carrizo, Patricia A. Diez, Pablo Schliserman

المصدر: Journal of agricultural and food chemistry. 66(48)

مصطلحات موضوعية: 0106 biological sciences, 0301 basic medicine, Quantitative structure–activity relationship, food.ingredient, Argentina, Quantitative Structure-Activity Relationship, Juglans, SILVANIDAE) [ORYZAEPHILUS SPP. (COLEOPTERA], Biology, 01 natural sciences, GENERALIZED ESTIMATING EQUATIONS, Ciencias Biológicas, WALNUTS, 03 medical and health sciences, Carpophilus, food, Genus, Molecular descriptor, Botany, Oils, Volatile, Animals, Nuts, Plant Oils, Chemical composition, REPELLENT AND INSECTICIDE ACTIVITY, Plant Diseases, Oryzaephilus, CHEMOINFORMATICS, fungi, NITIDULIDAE) [CARPOPHILUS SPP. (COLEOPTERA], Silvanidae, Zoología, Ornitología, Entomología, Etología, General Chemistry, Pesticide, biology.organism_classification, Coleoptera, 010602 entomology, 030104 developmental biology, ESSENTIAL OILS, Insect Repellents, PRINCIPAL COMPONENT ANALYSIS, General Agricultural and Biological Sciences, CIENCIAS NATURALES Y EXACTAS

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9dfa032e38a8929d52dc3613d16a1fea
https://pubmed.ncbi.nlm.nih.gov/30418029

المؤلفون: Pablo R. Duchowicz, Nieves Carolina Comelli, Eduardo A. Castro

المصدر: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

مصطلحات موضوعية: Models, Molecular, Quantitative structure–activity relationship, Farmacología y Farmacia, Coefficient of determination, CIENCIAS MÉDICAS Y DE LA SALUD, Pyridines, Pharmaceutical Science, Quantitative Structure-Activity Relationship, Feature selection, Cell Cycle Proteins, Thiophenes, Protein Serine-Threonine Kinases, Polo-Like Kinase 1 (PLK1) inhibitors, Molecular descriptor, Bayesian multivariate linear regression, Proto-Oncogene Proteins, Leverage (statistics), Protein Kinase Inhibitors, Mathematics, business.industry, Imidazoles, Reproducibility of Results, Chemoinformatics, Multivariate linear regression analysis, purl.org/becyt/ford/3.1 [https], Medicina Básica, Test set, purl.org/becyt/ford/3 [https], Artificial intelligence, Biological system, business, Thiophene and imidazopyridines derivatives, Applicability domain

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62332868d5dc66ac18e785a97f895084
http://www.sciencedirect.com/science/article/pii/S0928098714002589

المؤلفون: Erlinda V. Ortiz, Nieves Carolina Comelli, Andrey A. Toropov, Magdalena Kolacz, Pablo R. Duchowicz, Eduardo A. Castro, Alla P. Toropova

مصطلحات موضوعية: Quantitative structure–activity relationship, business.industry, Process Chemistry and Technology, Físico-Química, Ciencia de los Polímeros, Electroquímica, Structural descriptors, Ciencias Químicas, Feature selection, QSAR theory, Cross-validation, Computer Science Applications, Analytical Chemistry, Multivariable linear regression analysis, Docking (molecular), Test set, Linear regression, c-Src tyrosine kinase, Artificial intelligence, business, Biological system, Tyrosine kinase, Spectroscopy, Software, CIENCIAS NATURALES Y EXACTAS, Applicability domain, Mathematics

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ad7f54ba5d5a37f0860b3b6b80ead8c
http://www.sciencedirect.com/science/article/pii/S0169743914000446

المؤلفون: Erlinda V. Ortiz, Nieves Carolina Comelli, Pablo R. Duchowicz, Eduardo A. Castro

المصدر: SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

مصطلحات موضوعية: Models, Molecular, Quantitative structure–activity relationship, Carcinogenicity Tests, MOLECULAR DESCRIPTORS, Quantitative Structure-Activity Relationship, Feature selection, Toxicology, computer.software_genre, Cross-validation, Set (abstract data type), purl.org/becyt/ford/1 [https], Molecular descriptors, Multivariable linear regression analysis, Molecular descriptor, purl.org/becyt/ford/1.4 [https], Medicine, Humans, Pharmacology (medical), MULTIVARIABLE LINEAR REGRESSION ANALYSIS, Organic Chemicals, Ciencias Exactas, Pharmacology, Admet, Carcinogenicity, business.industry, Otras Ciencias Químicas, Linear model, Ciencias Químicas, Química, QSAR theory, CARCINOGENICITY, QSAR THEORY, ADMET, Test set, Carcinogens, Linear Models, Data mining, business, computer, Software, CIENCIAS NATURALES Y EXACTAS, Applicability domain

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c26aa6c108c12561594c1896b6112220
http://www.currentdrugsafety.com/articles/104955/qsar-study-for-carcinogenicity-in-a-large-set-of-organic-compounds

المؤلفون: Nieves Carolina Comelli, Rosana M. Lobayan, Eduardo A. Castro, Pablo R. Duchowicz, Alicia H. Jubert

المصدر: Molecular informatics. 31(2)

مصطلحات موضوعية: Quantitative structure–activity relationship, Chemistry, Organic Chemistry, Acceptor, Computer Science Applications, Bond length, Atomic orbital, Structural Biology, Computational chemistry, Molecular descriptor, Intramolecular force, Drug Discovery, Molecular Medicine, Polar, Electronic properties

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f26ab43f1f3d1196b45be10f3f6b9889
https://pubmed.ncbi.nlm.nih.gov/27476963

المؤلفون: Nieves Carolina Comelli

المساهمون: Castro, Eduardo A., Jubert, Alicia H.

المصدر: SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP

مصطلحات موضوعية: Ácido Valproico, Anticonvulsivantes, Compuestos Orgánicos, Aplicaciones Terapéuticas, Química, Ciencias Exactas, Ácidos Carboxílicos

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52107c19994990b7d48cab3b0602269a
http://sedici.unlp.edu.ar/handle/10915/2665

المؤلفون: Eduardo A. Castro, Nieves Carolina Comelli, Patricio Fuentealba, Alicia H. Jubert

المصدر: Journal of molecular modeling. 16(2)

مصطلحات موضوعية: Catalysis, Inorganic Chemistry, Delocalized electron, symbols.namesake, Computational chemistry, Van der Waals radius, Physical and Theoretical Chemistry, Enzyme Inhibitors, Lone pair, Chemistry, Hydrogen bond, Valproic Acid, Organic Chemistry, Esters, Hydrogen Bonding, Hydrogen atom, Models, Theoretical, Amides, Electron localization function, Computer Science Applications, Crystallography, Computational Theory and Mathematics, Chemical bond, Intramolecular force, symbols, Anticonvulsants

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05cf99f85bbece875d7d647d1549d387
https://pubmed.ncbi.nlm.nih.gov/19609575