المؤلفون: Adeshina I. Odugbemi, Clement Nyirenda, Alan Christoffels, Samuel A. Egieyeh

المصدر: Computational and Structural Biotechnology Journal, Vol 23, Iss , Pp 2964-2977 (2024)

مصطلحات موضوعية: QSAR, Molecular descriptors, Machine learning, Deep learning, Diabetes, α-glucosidase, Biotechnology, TP248.13-248.65

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S200103702400237X; https://doaj.org/toc/2001-0370

URL الوصول: https://doaj.org/article/13bc196e36e14e1a8560a9f8872d564e

المؤلفون: Prothmann, Jens, Molins-Delgado, Daniel, Braune, Alexander, Sandahl, Margareta, Turner, Charlotta, Spégel, Peter

المصدر: Analytical and Bioanalytical Chemistry EXODIAB: Excellence of Diabetes Research in Sweden. 416(18):4007-4014

مصطلحات موضوعية: Design of experiments, Electrospray ionization efficiency, Molecular descriptors, Retention prediction, Triple quadrupole mass spectrometry, Naturvetenskap, Kemi, Analytisk kemi, Natural Sciences, Chemical Sciences, Analytical Chemistry

URL الوصول: https://lup.lub.lu.se/record/c1aee4cf-0036-46ed-9cfb-88a2d6a658c4
http://dx.doi.org/10.1007/s00216-024-05358-x

المؤلفون: Teuku Rizky Noviandy, Aga Maulana, Irvanizam Irvanizam, Ghazi Mauer Idroes, Nur Balqis Maulydia, Trina Ekawati Tallei, Muhammad Subianto, Rinaldi Idroes

المصدر: Intelligent Systems with Applications, Vol 25, Iss , Pp 200481- (2025)

مصطلحات موضوعية: Bayesian optimization, SHAP, Molecular descriptors, QSAR, Cybernetics, Q300-390, Electronic computers. Computer science, QA75.5-76.95

Relation: http://www.sciencedirect.com/science/article/pii/S2667305325000079; https://doaj.org/toc/2667-3053; https://doaj.org/article/450a007858a64dd0a2944aa31ded1987

الاتاحة: https://doi.org/10.1016/j.iswa.2025.200481
https://doaj.org/article/450a007858a64dd0a2944aa31ded1987

المؤلفون: Caroline König, Alfredo Vellido

المصدر: BioData Mining, Vol 17, Iss 1, Pp 1-25 (2024)

مصطلحات موضوعية: ADME properties, Explainable machine learning, Molecular descriptors, Drug design, Computer applications to medicine. Medical informatics, R858-859.7, Analysis, QA299.6-433

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1756-0381

URL الوصول: https://doaj.org/article/b2fd006461574070badfbfb3b006cb7d

المؤلفون: Elena Bandini, Rodrigo Castellano Ontiveros, Ardiana Kajtazi, Hamed Eghbali, Frédéric Lynen

المصدر: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-12 (2024)

مصطلحات موضوعية: Retention mechanism, Machine learning, Molecular descriptors, Temperature-responsive liquid chromatography, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/5412e187d7654d8cb1ba35866e94a07f

المؤلفون: Marcin Cieślak, Tomasz Danel, Olga Krzysztyńska-Kuleta, Justyna Kalinowska-Tłuścik

المصدر: Scientific Reports, Vol 14, Iss 1, Pp 1-15 (2024)

مصطلحات موضوعية: Machine learning, Virtual screening, Monoamine oxidase inhibitors, Molecular descriptors, Molecular docking, Medicine, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2045-2322

URL الوصول: https://doaj.org/article/cfa82d8d4bce45e183295eb878a9aac0

المؤلفون: Wenying LI, Xiangling WANG, Huanhuan FAN, Hongxia FAN, Jie FENG

المصدر: Meitan xuebao, Vol 49, Iss 2, Pp 1098-1110 (2024)

مصطلحات موضوعية: coal tar, liquids from direct coal liquefaction, coal structure, coal composition, molecular descriptors, Geology, QE1-996.5, Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

Relation: https://doaj.org/toc/0253-9993

URL الوصول: https://doaj.org/article/ae44913c0d3f4af1af081986393807b6

المؤلفون: Sunil Kumar, Ratul Bhowmik, Jong Min Oh, Mohamed A. Abdelgawad, Mohammed M. Ghoneim, Rasha Hamed Al‑Serwi, Hoon Kim, Bijo Mathew

المصدر: Scientific Reports, Vol 14, Iss 1, Pp 1-20 (2024)

مصطلحات موضوعية: Monoamine oxidase B, ML-QSAR, PubChem fingerprints, Substructure fingerprints, 1D and 2D molecular descriptors, Prediction models, Medicine, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2045-2322

URL الوصول: https://doaj.org/article/9e575b3ed40547a2878ec981ba070d6e

المؤلفون: Suprapto Suprapto

المصدر: South African Journal of Chemical Engineering, Vol 47, Iss , Pp 123-135 (2024)

مصطلحات موضوعية: Molecular descriptors, Feature selection, Recursive feature elimination, Forward selection, Backward elimination, Stepwise selection, Chemical engineering, TP155-156

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S1026918523001038; https://doaj.org/toc/1026-9185

URL الوصول: https://doaj.org/article/d469d644664c4cabb98592fab14a271c

المؤلفون: Alexander L. Osipov

المصدر: Siberian Journal of Life Sciences and Agriculture, Vol 15, Iss 6, Pp 452-466 (2023)

مصطلحات موضوعية: 1,2,4-triazole derivatives, molecular descriptors, antifungal activity, quantitative ratios, regression analysis, Agriculture, Science

وصف الملف: electronic resource

Relation: http://discover-journal.ru/jour/index.php/sjlsa/article/view/1002; https://doaj.org/toc/2658-6649; https://doaj.org/toc/2658-6657

URL الوصول: https://doaj.org/article/c401f9238a294a7ba9ad2fbae346fb31

المؤلفون: Ziani, Nadia^{1, 4}, Amirat, Khadidja^{2, 4}, Meneceur, Souhaila^{3, 4}, Bouafia, Abderrhmane^{3, 1}

المصدر: 16(5):358-362

المؤلفون: Milica Aćimović, Biljana Lončar, Marina Todosijević, Stefan Lekić, Tamara Erceg, Milada Pezo, Lato Pezo

المصدر: Horticulturae, Vol 10, Iss 10, p 1116 (2024)

مصطلحات موضوعية: lemongrass, essential oil, hydrolate, quantitative structure retention relationship, molecular descriptors, artificial neural networks, Plant culture, SB1-1110

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2311-7524/10/10/1116; https://doaj.org/toc/2311-7524

URL الوصول: https://doaj.org/article/e00e99e17efb44f794cf096a0620ff83

المؤلفون: Siyuan Li, Yuting Shen, Meng Gao, Huatai Song, Zhanpeng Ge, Qiuyue Zhang, Jiaping Xu, Yu Wang, Hongwen Sun

المصدر: Toxics, Vol 12, Iss 10, p 737 (2024)

مصطلحات موضوعية: aromatic contaminants, root uptake, root concentration factor, RCF, GBRT, molecular descriptors, Chemical technology, TP1-1185

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2305-6304/12/10/737; https://doaj.org/toc/2305-6304

URL الوصول: https://doaj.org/article/bc7bfafc85ae41ebb59a596e8755d953

المؤلفون: Zhaochong Shi, Fan Song, Changzheng Ji, Yongjun Xiao, Changjun Peng, Honglai Liu

مصطلحات موضوعية: Biophysics, Biochemistry, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, segment activity coefficient, including experimental measurements, crucial transfer property, specific intervals (<, cavity volume (<, three distinct models, models incorporated temperature, ii exhibited coefficients, entire data set, 3102 data points, like screening model, predicting electrical conductivity, multiple linear regression, corresponding aard values, appropriate molecular descriptors, qspr models based, nonlinear qspr models, model iii demonstrated, 2 , molecular descriptors, model iii, model ii, determination (<, semiempirical models

Relation: https://figshare.com/articles/journal_contribution/QSPR_Models_Based_on_Multiple_Linear_Regression_and_Back-Propagation_Artificial_Neural_Network_for_Predicting_Electrical_Conductivity_of_Ionic_Liquids/25328814

الاتاحة: https://doi.org/10.1021/acs.iecr.3c03750.s001
https://figshare.com/articles/journal_contribution/QSPR_Models_Based_on_Multiple_Linear_Regression_and_Back-Propagation_Artificial_Neural_Network_for_Predicting_Electrical_Conductivity_of_Ionic_Liquids/25328814

المؤلفون: Siqi Wang, Gabriele Sadowski, Yuanhui Ji

مصطلحات موضوعية: Biophysics, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, provide effective information, new strategies based, mlp )] based, extreme gradient boosting, coupling artificial intelligence, becoming increasingly important, best predictive algorithm, artificial intelligence algorithms, algorithm prediction results, molecular descriptors representing, polymer molecular properties, molecular descriptors, thermodynamic properties, cnn algorithms, cnn algorithm, xgboost algorithm, thermodynamic mechanism, scale application, saft parameters, multilayer perceptron, industrial fields, different states, different arrangements

Relation: https://figshare.com/articles/journal_contribution/Strategy_of_Coupling_Artificial_Intelligence_with_Thermodynamic_Mechanism_for_Predicting_Complex_Polymer_Viscosities/25356582

الاتاحة: https://doi.org/10.1021/acssuschemeng.3c08185.s001
https://figshare.com/articles/journal_contribution/Strategy_of_Coupling_Artificial_Intelligence_with_Thermodynamic_Mechanism_for_Predicting_Complex_Polymer_Viscosities/25356582

المؤلفون: Dusson, Geneviève

المساهمون: Laboratoire de Mathématiques de Besançon (UMR 6623) (LMB), Centre National de la Recherche Scientifique (CNRS)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté COMUE (UBFC)-Université Bourgogne Franche-Comté COMUE (UBFC), CNRS, CSMA, ENS Paris-Saclay, CentraleSupélec

المصدر: 16ème Colloque National en Calcul de Structures (CSMA 2024)
https://hal.science/hal-04610945
16ème Colloque National en Calcul de Structures (CSMA 2024), CNRS
CSMA
ENS Paris-Saclay
CentraleSupélec, May 2024, Hyères, France

مصطلحات موضوعية: Ab initio, molecular dynamics, grassmann manifold, molecular descriptors, [SPI]Engineering Sciences [physics]

جغرافية الموضوع: Hyères, France

الاتاحة: https://hal.science/hal-04610945
https://hal.science/hal-04610945v1/document
https://hal.science/hal-04610945v1/file/hal-04610945.pdf

المؤلفون: Gil Alon, Yuval Ben-Haim, Inbal Tuvi-Arad

المصدر: Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-15 (2023)

مصطلحات موضوعية: Symmetry, Chirality, Molecular descriptors, Supramolecular chemistry, Unit cells, Hungarian algorithm, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/a46bf451e5b84daca32bcfddb33420e6

المؤلفون: Deepalakshmi Sarkarai, Kalyani Desikan

المصدر: Mathematical Biosciences and Engineering, Vol 20, Iss 9, Pp 17272-17295 (2023)

مصطلحات موضوعية: diameter, eccentricity, molecular descriptors, qspr/qsar, anti-viral drugs, Biotechnology, TP248.13-248.65, Mathematics, QA1-939

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1551-0018

URL الوصول: https://doaj.org/article/8f6b110c547b4851b869af483f3f7054

المؤلفون: Sadia Noureen, Akbar Ali, Akhlaq A. Bhatti, Abdulaziz M. Alanazi, Yilun Shang

المصدر: Heliyon, Vol 10, Iss 10, Pp e30913- (2024)

مصطلحات موضوعية: Molecular descriptors, Chemical graph theory, Topological index, Molecular trees, Multiplicative Zagreb indices, Segments, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844024069445; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/1b753c1d1d5f492aa4ae635d269e6af0

المؤلفون: López Muñoz, Laura

المساهمون: University/Department: Universitat Pompeu Fabra. Departament de Ciències Experimentals i de la Salut

Thesis Advisors: Pastor Maeso, Manuel

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Receptores acoplados a proteína G (GPCR), Receptor 5-HT2A, Receptor D3, Receptor D2, Ligando, Clozapina, Derivados Benzofuranonas, Risperidona, Olanzapina, esquizofrenia, Derivados Benzofuranonas Derivados Benzolactámico, estudios de relación cuantitativa estructura- acti, Análisis de Componentes Principales (PCA), métodos de regresión, campos de interacción Molecular (MIF), Perfil Multireceptorial, modelado por homología, Docking, sitio de unión, interacciones moleculares, selectividad, afinidad de unión, Diana, Meta-Diana, efectos secundarios, fármaco antipsicótico típico, fármaco antipsicótico atípico, agonista, antagonista, membrana, receptoroma, rhodopsina, estructura de rayos X, descriptores moleculares, farmacología, análisis multivariante, procedimiento integrado, diseño de fármacos asistido por ordenador, Computer-aided drug design, Integrated approach, Multivariate analysis, Pharmacology, Molecular descriptors, X-ray structure, Rhodopsin, Receptorome, Membrane, Antagonist, Agonist, Atypical antipsychotic drug, Typical antipsychotic drug, Side effects, Off-target, Target, Selectivity, Binding affinity, Molecular interactions, Binding site, Homology modeling, Multireceptor profile, Molecular interaction Field (MIF), Partial Least Squares (PLS), Principal Component Analysis (PCA), 3D Quantitave Structural-Activity-Relationship (3D, Schizophrenia, Benzolactam Derivatives, Benzofuranone Derivatives, Risperidone, Olanzapine, Clozapine, Ligand, Adrenergic receptors, Muscarinic receptors, Histamine receptors, Serotonin receptors, Dopamine receptors, beta2-Adrenergic receptor, D2 receptor, D3 receptor, 5-HT2A receptor, G protein-coupled receptors (GPCR)

وصف الملف: application/pdf

URL الوصول: http://www.tdx.cat/TDX-0208111-145107
http://hdl.handle.net/10803/7228