المؤلفون: Hao Chang, Zeyu Zhang, Jiaxin Tian, Tian Bai, Zijie Xiao, Dianpeng Wang, Renzhong Qiao, Chao Li

مصطلحات موضوعية: Biochemistry, Medicine, Cell Biology, Pharmacology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, process substantial volumes, pivotal regulatory role, hit adme characteristics, structural descriptors obtained, conducting activity evaluations, uncover innovative fourth, machine learning techniques, based virtual screening, virtual screening, machine learning, unstructured descriptors, inhibitory activity, urgent development, treating patients, paper ’, nsclc ), new inputs, new inhibitors, new generation, molecule inhibitors, look forward, inhibitors lose

Relation: https://figshare.com/articles/journal_contribution/Machine_Learning-Based_Virtual_Screening_and_Identification_of_the_Fourth-Generation_EGFR_Inhibitors/24932949

الاتاحة: https://doi.org/10.1021/acsomega.3c06225.s001
https://figshare.com/articles/journal_contribution/Machine_Learning-Based_Virtual_Screening_and_Identification_of_the_Fourth-Generation_EGFR_Inhibitors/24932949

المؤلفون: Carlos A. Salinas-Soto, Carlos Padilla-Gutierrez, Margarita Herrera-Alonso, Esteban E. Ureña-Benavides, Abelardo Ramírez-Hernández

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, several structural descriptors, previous experimental observations, morphological changes occurring, low surface concentrations, important step toward, highly responsive emulsions, high surface concentrations, extensive numerical simulations, advanced bottlebrush surfactants, simulation results show, simulation results predict, polymer surface concentration, important molecular parameter, grafted molecular brushes, interfacial property relations, side chain length, short side chains, long side chains, different molecular parameters, side chain, molecular parameters, results reported, short backbones

Relation: https://figshare.com/articles/journal_contribution/Structure_and_Organization_of_Amphiphilic_Mikto-Grafted_Molecular_Brushes_at_Liquid_Liquid_Planar_Interfaces/25395922

الاتاحة: https://doi.org/10.1021/acs.macromol.3c02278.s001

المؤلفون: Zhang, Liwei, Csányi, Gábor, Pozdnyakov, Sergey N, Ortner, Christoph, Ceriotti, Michele

المصدر: nlmid: 9918230081006676 ; essn: 2732-5121

مصطلحات موضوعية: Structural descriptors, Machine-learning, Atomistic Simulations

وصف الملف: application/pdf

Relation: https://www.repository.cam.ac.uk/handle/1810/356978

الاتاحة: https://www.repository.cam.ac.uk/handle/1810/356978

المؤلفون: Jiahui Chen, Jing Zhang, Zhijun Wang, Xiao Han, Yuxiao Zhang

المصدر: Materials & Design, Vol 223, Iss , Pp 111162- (2022)

مصطلحات موضوعية: Structural descriptors, Graph attention network, Multi-head mechanism, Self-adaptable, Mode migration, Materials of engineering and construction. Mechanics of materials, TA401-492

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S0264127522007845; https://doaj.org/toc/0264-1275

URL الوصول: https://doaj.org/article/2fb94b3116b545cb91b16b1fb3417ca4

المؤلفون: Yingcheng Zhang (14278967), Nikhila Balasubramanya (9732939), Nicholas Stone-Weiss (9199961), Saeed Kamali (1276740), Randall E. Youngman (1269747), Pierre Florian (1777459), Ashutosh Goel (2021764)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Evolutionary Biology, Science Policy, Hematology, Infectious Diseases, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, strong tetrahedral avoidance, nuclear magnetic resonance, broad composition space, art characterization techniques, underlying structural descriptors, structural rearrangements induced, induced structural rearrangements, 5 , 4 , 3 , 2 , sodium aluminoborosilicate glasses, investigated glass system, structural evolution, quaternary system, – al, rich glasses, preferentially bond, paper presents, overarching goal, network connectivity

Relation: https://figshare.com/articles/journal_contribution/Insights_into_the_Iron-_and_Phosphorus-Induced_Structural_Rearrangements_in_Sodium_Aluminoborosilicate_Glasses_and_Their_Impact_on_Melt_Rheology_and_Crystallization_Behavior/21751586

الاتاحة: https://doi.org/10.1021/acs.jpcc.2c06717.s001

المؤلفون: Pozdnyakov, Sergey N., Zhang, Liwei, Ortner, Christoph, Csányi, Gábor, Ceriotti, Michele

المصدر: Open Research Europe, (2021-10-20)

مصطلحات موضوعية: atomistic simulations, machine-learning, structural descriptors

Relation: https://doi.org/10.1021/acs.chemrev.1c00598; https://doi.org/10.1021/acs.chemrev.1c00021; https://doi.org/10.1063/1.5090481; https://doi.org/10.1103/PhysRevB.99.014104; https://doi.org/10.1103/PhysRevLett.125.166001; https://doi.org/10.1103/PhysRevLett.98.146401; https://doi.org/10.1103/PhysRevLett.104.136403; https://doi.org/10.1088/2632-2153/abb212; https://doi.org/10.1063/5.0016005; https://doi.org/10.1039/c8cp05921g; https://doi.org/10.1039/c6sc05720a; https://doi.org/10.1103/PhysRevLett.120.143001; https://doi.org/10.1103/PhysRevB.87.184115; https://doi.org/10.1063/1.5020710; https://doi.org/10.1137/15M1054183; https://doi.org/10.1063/5.0021116; https://doi.org/10.1088/2632-2153/abdaf7; https://doi.org/10.1063/1.4940026; https://doi.org/10.1063/5.0057229; https://doi.org/10.1063/5.0044689; https://doi.org/10.1021/acs.chemrev.1c00022; https://doi.org/10.1364/JOSAA.9.000388; https://doi.org/10.1007/s10851-012-0330-6; https://doi.org/10.1016/S0196-8858(03)00101-5; https://doi.org/10.1016/j.dam.2015.10.029; https://doi.org/10.12688/openreseurope.14156.1; oai:zenodo.org:5709440

الاتاحة: https://doi.org/10.12688/openreseurope.14156.1

المؤلفون: Leal, Cristiano Silva, Val del Río, Angeles, Ferreira, Eugénio C., Mesquita, D. P., Amaral, António L.

مصطلحات موضوعية: Quantitative image analysis, Aerobic granular sludge, Structural descriptors, Pharmaceutically active compounds, Methodology validation, Science & Technology

وصف الملف: application/pdf

Relation: UID/BIO/04469; PTDC/BTA-BTA/31264/2017; https://www.sciencedirect.com/science/article/pii/S235218642100287X; Leal, Cristiano; Val del Río, Angeles; Ferreira, Eugénio C.; Mesquita, Daniela P.; Amaral, A. Luís, Validation of a quantitative image analysis methodology for the assessment of the morphology and structure of aerobic granular sludge in the presence of pharmaceutically active compounds. Environmental Technology & Innovation, 23(101639), 2021; https://hdl.handle.net/1822/73268

الاتاحة: https://hdl.handle.net/1822/73268
https://doi.org/10.1016/j.eti.2021.101639

المؤلفون: Xiaonan Lu (140379), Lu Deng (506129), Sarah A. Saslow (2098633), Hongshen Liu (5232962), Chris J. Benmore (4843848), Benjamin P. Parruzot (11635714), Joelle T. Reiser (7430309), Seong H. Kim (1413334), Joseph V. Ryan (5815493), John D. Vienna (4437607), Jincheng Du (2059732)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Sociology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, two oxidation states, still poorly understood, nuclear waste disposal, integrates advanced characterizations, dominant (∼ 80, around 5 mol, ray photoelectron spectroscopy, ray absorption near, molecular dynamics simulations, vanadium oxidation states, sophisticated structural descriptors, 5 , 5 +, 2 , component aluminoborosilicate glasses, predict glass properties, vanadium mainly exists, 4 +, containing aluminoborosilicate glasses, aluminoborosilicate glasses, ray diffraction, containing glasses

Relation: https://figshare.com/articles/journal_contribution/Vanadium_Oxidation_States_and_Structural_Role_in_Aluminoborosilicate_Glasses_An_Integrated_Experimental_and_Molecular_Dynamics_Simulation_Study/16918141

الاتاحة: https://doi.org/10.1021/acs.jpcb.1c07134.s001

المؤلفون: Mario Lovrić, Olga Malev, Göran Klobučar, Roman Kern, Jay J. Liu, Bono Lučić

المصدر: Molecules; Volume 26; Issue 6; Pages: 1617

مصطلحات موضوعية: predictive QSAR, toxicity, ToxCast, zebrafish embryo, rdkit, structural descriptors, structural fingerprints, machine learning, imbalanced classification, aquatic toxicology

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules26061617

الاتاحة: https://doi.org/10.3390/molecules26061617

المؤلفون: Osipov, Alexander Leonidovich, Trushina, Veronica Pavlovna, Osipov, Fedor Leonidovich

المصدر: Siberian Journal of Life Sciences and Agriculture; Том 12, № 1 (2020); 92-97 ; 2658-6657 ; 2658-6649

مصطلحات موضوعية: prediction, gross formula, topological indices, structural descriptors, information index, aldehydes, regression analysis, heat capacity, предсказание, брутто-формула, топологические индексы, структурные дескрипторы, информационный индекс, альдегиды, регрессионный анализ, теплоемкость

وصف الملف: application/pdf

Relation: http://journal-s.org/index.php/vmno/article/view/12719/pdf; http://journal-s.org/index.php/vmno/article/view/12719

الاتاحة: http://journal-s.org/index.php/vmno/article/view/12719
https://doi.org/10.12731/2658-6649-2020-12-1-92-97

المؤلفون: Kiralj, Rudolf, Ferreira, Márcia M. C.

المصدر: Journal of the Brazilian Chemical Society. January 2003 14(1)

مصطلحات موضوعية: progesterone derivatives, partial least squares, molecular graphics descriptors, molecular graphics-structural descriptors

وصف الملف: text/html

URL الوصول: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532003000100005

المؤلفون: BRANKO KOLARIC, IVAN JURANIC, DRAGICA DUMANOVIC

المصدر: Journal of the Serbian Chemical Society, Vol 70, Iss 7, Pp 957-968 (2005)

مصطلحات موضوعية: reduction potentials, PM3-MNDO, LFER, nitrodiazoles, structural descriptors, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.shd.org.yu/HtDocs/SHD/vol70/No7/JSCS_V70_No7-06.pdf; https://doaj.org/toc/0352-5139

URL الوصول: https://doaj.org/article/2d29d32a17124aa982ed067cb644eb17

المؤلفون: Kolarić Branko, Juranić Ivan O., Dumanović Dragica

المصدر: Journal of the Serbian Chemical Society, Vol 70, Iss 7, Pp 957-968 (2005)

مصطلحات موضوعية: reduction potentials, pm3-mndo, lfer, nitrodiazoles, structural descriptors, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/0352-5139; https://doaj.org/toc/1820-7421

URL الوصول: https://doaj.org/article/9982302a2b3e479381866733aec41e41

المؤلفون: Giovanna Jona-Lasinio, Alessandro Criscoli, Edoardo Casoli, Daniele Ventura, G. Mancini, A. Belluscio, Giandomenico Ardizzone

المصدر: Marine Pollution Bulletin. 148:168-181

مصطلحات موضوعية: 0106 biological sciences, human impact, Population, 010501 environmental sciences, Aquatic Science, Oceanography, 01 natural sciences, structural descriptors, Mediterranean sea, Mediterranean Sea, Temporal scales, education, Ecosystem, Ships, 0105 earth and related environmental sciences, Seascape, education.field_of_study, Alismatales, biology, 010604 marine biology & hydrobiology, Fragmentation (computing), Costa Concordia shipwreck, Posidonia oceanica, Biota, biology.organism_classification, Grassland, Pollution, seascape metrics, regression, Seagrass, Geography, Environmental Monitoring

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fa371eee05a3dc449c8b3a22f36cd54
https://doi.org/10.1016/j.marpolbul.2019.07.044

المؤلفون: Majid ZANDKARIMI, Mohammad SHAFIEI, Farzin HADIZADEH, Mohammad DARBANDI, Kaveh TABRIZIAN

المصدر: Scientia Pharmaceutica; Volume 82; Issue 1; Pages: 53-70

مصطلحات موضوعية: Genetic Algorithm, Artificial Neural Network, Structural Descriptors, Alkaloid Drugs, Pharmacokinetic parameters

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3797/scipharm.1306-10

الاتاحة: https://doi.org/10.3797/scipharm.1306-10

المؤلفون: Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA ( host institution ), Katritzky, Alan R. ( author ), Kuanar, Minati ( author ), Fara, Dan C. ( author ), Karelson, Mati ( author ), Acree, William E. ( author ), Solov’ev, Vitaly P. ( author ), Varnek, Alexandre ( author )

مصطلحات موضوعية: QSAR, CODESSA-PRO, ISIDA, Blood:air, Tissue:air, Partition coefficients, Structural descriptors

وصف الملف: Pages 6450-6463

Relation: Bioorganic & Medicinal Chemistry; S0968-0896(05)00621-8; http://ufdc.ufl.edu/LS00524181/00001

الاتاحة: https://doi.org/10.1016/j.bmc.2005.06.066
http://ufdc.ufl.edu/LS00524181/00001

المؤلفون: Jiao, Yang, Chawla, Nikhilesh

مصطلحات موضوعية: Heterogeneous materials, 3D microstructure modeling, Statistical structural descriptors, Stochastic reconstruction

Relation: http://www.immijournal.com/content/3/1/3

الاتاحة: http://www.immijournal.com/content/3/1/3

المؤلفون: Pignatelli, Isabella, Kumar, Aditya, Bauchy, Mathieu, Sant, Gaurav

المصدر: Materials Science and Engineering Faculty Research & Creative Works

مصطلحات موضوعية: Activation energy, Silicates, Topology, Aqueous environment, Atomistic simulations, Dissolution kinetics, Dissolution rates, Effective activation energy, Orders of magnitude, Structural descriptors, Topological constraints, Dissolution, Materials Science and Engineering

Relation: https://scholarsmine.mst.edu/matsci_eng_facwork/2398; https://doi.org/10.1021/acs.langmuir.6b00359

الاتاحة: https://scholarsmine.mst.edu/matsci_eng_facwork/2398
https://doi.org/10.1021/acs.langmuir.6b00359

المؤلفون: Ramesh L. Gardas, Akash Gupta

المصدر: IndraStra Global.

مصطلحات موضوعية: Fluids, Selection procedures, Ammonium ionic liquids, Chemistry, General Chemical Engineering, Constitutive behaviors, Structural descriptors, Fluid mechanics, Liquids, General Chemistry, Microscopic structures, Ionic liquids, Anti-microbial activity, chemistry.chemical_compound, Macroscopic behaviors, Structural variability, Chemical physics, Ionic liquid, Compressibility, Physical chemistry, Thermodynamics, Reaction kinetics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38e49979b2d6bb29fdfe8e7f69dadb0c

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