المؤلفون: Gabriel Z. Espinoza (10047870), Rafaela M. Angelo (10047873), Patricia R. Oliveira (10047876), Kathia M. Honorio (10047879)

مصطلحات موضوعية: Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, inhibition Computational methods, network model, forecast model, Random Forest, generalization power, performance, Permutation Importance, Support Vector Regression, Deep Learning models, pIC 50, drug design, chemical descriptors, ALK, square error, validation procedures, inhibitor

العلاقة: https://figshare.com/articles/figure/Studentized_residuals_vs_leverage_values_for_the_DNN_regression_/13659180Test

الإتاحة: https://doi.org/10.1371/journal.pone.0246126.g008Test

المؤلفون: Gabriel Z. Espinoza (10047870), Rafaela M. Angelo (10047873), Patricia R. Oliveira (10047876), Kathia M. Honorio (10047879)

مصطلحات موضوعية: Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, inhibition Computational methods, network model, forecast model, Random Forest, generalization power, performance, Permutation Importance, Support Vector Regression, Deep Learning models, pIC 50, drug design, chemical descriptors, ALK, square error, validation procedures, inhibitor

العلاقة: https://figshare.com/articles/figure/Actual_and_predicted_pIC_sub_50_sub_for_the_external_validation_from_DNN_RF_and_SVR_models_/13659189Test

الإتاحة: https://doi.org/10.1371/journal.pone.0246126.g011Test

المؤلفون: Gabriel Z. Espinoza (10047870), Rafaela M. Angelo (10047873), Patricia R. Oliveira (10047876), Kathia M. Honorio (10047879)

مصطلحات موضوعية: Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, inhibition Computational methods, network model, forecast model, Random Forest, generalization power, performance, Permutation Importance, Support Vector Regression, Deep Learning models, pIC 50, drug design, chemical descriptors, ALK, square error, validation procedures, inhibitor

العلاقة: https://figshare.com/articles/figure/Summary_of_the_grid_search_process_for_choosing_the_hyperparameters_for_the_Deep_Neural_Network_/13659165Test

الإتاحة: https://doi.org/10.1371/journal.pone.0246126.g003Test

المؤلفون: Gabriel Z. Espinoza (10047870), Rafaela M. Angelo (10047873), Patricia R. Oliveira (10047876), Kathia M. Honorio (10047879)

مصطلحات موضوعية: Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, inhibition Computational methods, network model, forecast model, Random Forest, generalization power, performance, Permutation Importance, Support Vector Regression, Deep Learning models, pIC 50, drug design, chemical descriptors, ALK, square error, validation procedures, inhibitor

العلاقة: https://figshare.com/articles/figure/Summary_of_the_grid_search_process_for_choosing_the_hyperparameters_for_the_RF_model_/13659168Test

الإتاحة: https://doi.org/10.1371/journal.pone.0246126.g004Test

المؤلفون: Gabriel Z. Espinoza (10047870), Rafaela M. Angelo (10047873), Patricia R. Oliveira (10047876), Kathia M. Honorio (10047879)

مصطلحات موضوعية: Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, inhibition Computational methods, network model, forecast model, Random Forest, generalization power, performance, Permutation Importance, Support Vector Regression, Deep Learning models, pIC 50, drug design, chemical descriptors, ALK, square error, validation procedures, inhibitor

العلاقة: https://figshare.com/articles/dataset/Performance_measures_for_the_ML_models_calculated_on_test_and_validation_sets_/13659192Test

الإتاحة: https://doi.org/10.1371/journal.pone.0246126.t001Test

المؤلفون: Bochicchio, R.C., Miranda-Quintana, R.A., Rial, D.

المصدر: J Chem Phys 2013;139(19)

مصطلحات موضوعية: Chemical descriptors, Convexity properties, Density matrix, Many electron, Molecular systems, Number of electrons, Theoretical aspects, Physical chemistry, Physics, Quantum theory

وصف الملف: application/pdf

العلاقة: http://hdl.handle.net/20.500.12110/paper_00219606_v139_n19_p_BochicchioTest; http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v139_n19_p_Bochicchio_oaiTest

الإتاحة: https://doi.org/20.500.12110/paper_00219606_v139_n19_p_BochicchioTest
https://hdl.handle.net/20.500.12110/paper_00219606_v139_n19_p_BochicchioTest
http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v139_n19_p_Bochicchio_oaiTest

المؤلفون: José Fernando Ruggiero Bachega, Martin J. Field, Gerd B. Rocha, Luis Fernando Saraiva Macedo Timmers, Rafael Andrade Caceres, Igor Barden Grillo, Osmar Norberto de Souza

المساهمون: Departamento de Química, Centro de Ciências Exatas e da Natureza Universidade Federal da Paraíba, Departamento de Farmacociências, Universidade Federal de Ciências da Saúde de Porto Alegre (UFCSPA), Centro de Biotecnologia da Universidade Federal do Rio Grande do Sul (CBiot/UFRGS), Programa de Pós-graduação em Biologia Celular e Molecular (PPGBCM), Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas (LABIO), Pontifícia Universidade Católica do Rio Grande do Sul (PUCRS), Programa de Pós-Graduação em Biotecnologia (PPGBiotec), Universidade do Vale do Taquari - Univates, Programa de Pós-Graduação em Biologia Celular e Molecular, Groupe modélisation et chimie théorique (MCT ), Laboratoire de Chimie et Biologie des Métaux (LCBM - UMR 5249), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA), Theory Group, Institut Laue-Langevin, Universidade Federal da Paraiba (UFPB), Federal University of Health Sciences of Porto Alegre = Universidade Federal de Ciências da Saúde de Porto Alegre (UFCSPA), Universidade do Vale do Taquari (UNIVATES), Pontifical Catholic University of Rio Grande do Sul (PUC-RS), Institut Laue-Langevin (ILL)

المصدر: Journal of Molecular Modeling
Journal of Molecular Modeling, Springer Verlag (Germany), 2020, 26 (11), pp.297. ⟨10.1007/s00894-020-04536-9⟩
Journal of Molecular Modeling, 2020, 26 (11), pp.297. ⟨10.1007/s00894-020-04536-9⟩

مصطلحات موضوعية: Reaction mechanism, Proton, Dehydrogenase, Shikimate 5-dehydrogenase, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Catalysis, Substrate Specificity, Inorganic Chemistry, Mycobacterium tuberculosis, Molecular dynamics, Residue (chemistry), molecular mechanical potentials, Computational chemistry, [SDV.MHEP.MI]Life Sciences [q-bio]/Human health and pathology/Infectious diseases, 0103 physical sciences, Fast quantum chemical descriptors, Physical and Theoretical Chemistry, [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biochemistry [q-bio.BM], Free-energy profiles, 010304 chemical physics, biology, Chemistry, Hydride, Organic Chemistry, Active site, biology.organism_classification, [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation, [SDV.MP.BAC]Life Sciences [q-bio]/Microbiology and Parasitology/Bacteriology, 3. Good health, 0104 chemical sciences, Computer Science Applications, Alcohol Oxidoreductases, Computational Theory and Mathematics, biology.protein, Biocatalysis, Quantum Theory, Quantum chemical, [CHIM.CHEM]Chemical Sciences/Cheminformatics

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71cb3d5c95d42cd338eb4bf4f944a8baTest
https://pubmed.ncbi.nlm.nih.gov/33030705Test

المؤلفون: Vithaya Ruangpornvisuti, Kanthira Kaewsud

المصدر: Journal of Physical Organic Chemistry. 33

مصطلحات موضوعية: Chemical descriptors, Ultraviolet visible spectroscopy, Computational chemistry, Chemistry, Organic Chemistry, Infrared spectroscopy, Density functional theory, Time-dependent density functional theory, Physical and Theoretical Chemistry, α mangostin, Conformational isomerism, Spectral line

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::42a9cae907d83e87f04e27b4544debeaTest
https://doi.org/10.1002/poc.4080Test

المؤلفون: J. Cotterill, Emiel Rorije, Ad A. C. M. Peijnenburg, N. Price

المصدر: Food and Chemical Toxicology, 142
Food and Chemical Toxicology 142 (2020)

مصطلحات موضوعية: Quantitative structure–activity relationship, Chemical descriptors, Steatosis, Novel Foods & Agrochains, Computer science, BU Toxicologie, QSAR model, Quantitative Structure-Activity Relationship, Toxicology, Machine learning, computer.software_genre, Novel Foods & Agroketens, Machine Learning, 03 medical and health sciences, 0404 agricultural biotechnology, Non-alcoholic Fatty Liver Disease, medicine, Humans, BU Toxicology, Novel Foods & Agrochains, Health risk, 030304 developmental biology, 0303 health sciences, business.industry, Fatty liver, BU Toxicology, 04 agricultural and veterinary sciences, General Medicine, medicine.disease, Linear discriminant analysis, 040401 food science, BU Toxicologie, Novel Foods & Agroketens, Environmental Pollutants, Artificial intelligence, business, computer, Algorithms, Food Science, Non-alcoholic fatty liver disease

وصف الملف: application/octet-stream; application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e6d66ca514ed2b1800553c50c494823Test
https://pubmed.ncbi.nlm.nih.gov/32553933Test

المؤلفون: Yen Ju Wu, Zhufeng Hou, Yibin Xu, Tianzhuo Zhan, Lei Fang

المصدر: Scientific Data, Vol 7, Iss 1, Pp 1-1 (2020)

مصطلحات موضوعية: Statistics and Probability, Chemical descriptors, Materials science, Thermodynamics, Interfacial thermal resistance, lcsh:Q, Library and Information Sciences, Statistics, Probability and Uncertainty, lcsh:Science, Computer Science Applications, Education, Information Systems

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e718e533da3325fa43b9ae4710ca33aTest
https://doi.org/10.1038/s41597-020-0405-yTest