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Tytuł :
Prognosis of biological activity and lipophilicity of some pyridine derivatives as components of anti-caries agents
Autorzy :
V. O. Gelmboldt
I. V. Lytvynchuk
I. O. Shyshkin
L. N. Ognichenko
V. E. Kuz’min
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Temat :
caries
pyridine derivatives
biological activity
pass-analysis
lipophilicity
Therapeutics. Pharmacology
RM1-950
Pharmacy and materia medica
RS1-441
Źródło :
Фармацевтичний журнал, Vol 2, Pp 79-85 (2020)
Opis pliku :
electronic resource
Relacje :
https://pharmj.org.ua/index.php/journal/article/view/833/781; https://doaj.org/toc/0367-3057; https://doaj.org/toc/2617-9628
Dostęp URL :
https://doaj.org/article/16c3e7f57ee34c0a80c70477f6a9d2ad
Czasopismo naukowe
Tytuł :
QSAR ANALYSIS OF THE ECDYSTEROIDS’ AFFINITY BASED ON 2.5D-SIMPLEX REPRESENTATION OF THE MOLECULAR STRUCTURE
Autorzy :
A. Mouats
A. G. Artemenko
O. P. Lebed
V. A. Shapkin
V. E. Kuz’min
Pokaż więcej
Temat :
QSAR
екдистероїди
хіральність
симплексне представлення молекулярної структури
Chemistry
QD1-999
Źródło :
Vìsnik Odesʹkogo Nacìonalʹnogo Unìversitetu: Hìmìâ, Vol 21, Iss 1(57), Pp 80-91 (2016)
Opis pliku :
electronic resource
Relacje :
http://heraldchem.onu.edu.ua/article/view/67514; https://doaj.org/toc/2304-0947; https://doaj.org/toc/2414-5963
Dostęp URL :
https://doaj.org/article/5fef6418972040ec835e6d2883445113
Czasopismo naukowe
Tytuł :
QSPR ANALYSIS OF TEMPERATURE RELATED AQUEOUS SOLUBILITY OF ORGANIC COMPOUNDS
Autorzy :
K. A. Klimenko
L. N. Ognichenko
V. E. Kuz’min
A. G. Artemenko
L. G. Gorb
Pokaż więcej
Temat :
водна розчинність
молекулярні симплекси
QSPR
температурна залежність розчинності
Chemistry
QD1-999
Źródło :
Vìsnik Odesʹkogo Nacìonalʹnogo Unìversitetu: Hìmìâ, Vol 17, Iss 2(42), Pp 32-41 (2014)
Opis pliku :
electronic resource
Relacje :
http://heraldchem.onu.edu.ua/article/view/31983; https://doaj.org/toc/2304-0947; https://doaj.org/toc/2414-5963
Dostęp URL :
https://doaj.org/article/50643a2ec3b2405e91f97abdf77cbde8
Czasopismo naukowe
Tytuł :
QSAR ANALYSIS OF THE ECDYSTEROIDS’ AFFINITY BASED ON 2.5D-SIMPLEX REPRESENTATION OF THE MOLECULAR STRUCTURE
Autorzy :
A. G. Artemenko
V. A. Shapkin
O. P. Lebed
V. E. Kuz’min
A. Mouats
Pokaż więcej
Temat :
Mathematics
Molecule
Simplex
Stereochemistry
Receptor
Steroid
medicine.medical_treatment
medicine
Ligand
Quantitative structure–activity relationship
Ecdysteroid
chemistry.chemical_compound
chemistry
QSAR
ecdysteroids
chirality
simplex representation of the molecular structure
хімія
екдистероїди
хіральність
симплексне представлення молекулярної структури
lcsh:Chemistry
lcsh:QD1-999
Źródło :
Crossref
Odesa National University Herald. Chemistry; Том 21, № 1(57) (2016); 80-91
Вестник Одесского национального университета. Химия; Том 21, № 1(57) (2016); 80-91
Вісник Одеського національного університету. Хімія; Том 21, № 1(57) (2016); 80-91
Vìsnik Odesʹkogo Nacìonalʹnogo Unìversitetu: Hìmìâ, Vol 21, Iss 1(57), Pp 80-91 (2016)
Opis pliku :
application/pdf
Dostępność :
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c29cc46c94a2d4848341a9e46d58612e
Tytuł :
ChemInform Abstract: Analysis of the Relationship Between Structure and Odor of Heterocyclic Compounds - Synthetic Models of Smells, Using Topological Approaches
Autorzy :
V. E. Kuz'min
N. V. Vityuk
Pokaż więcej
Temat :
Chemistry
Organic chemistry
Odor
Źródło :
Crossref
Dostępność :
https://explore.openaire.eu/search/publication?articleId=doi_________::ddd8af823ca1d20949cf1115de4666cf
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fchin.199307035
Tytuł :
Multiple Conformer Descriptors for QSAR Modeling.
Autorzy :
Nikonenko A; Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacký University and University Hospital in Olomouc, Hnevotinska 5, 77900, Olomouc, Czech Republic.
Zankov D; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008, Kazan, Russia.
Baskin I; Department of Materials Science and Engineering, Technion-Israel Institute of Technology, 3200003, Haifa, Israel.
Madzhidov T; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008, Kazan, Russia.
Polishchuk P; Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacký University and University Hospital in Olomouc, Hnevotinska 5, 77900, Olomouc, Czech Republic.
Pokaż więcej
Źródło :
Molecular informatics [Mol Inform] 2021 Nov; Vol. 40 (11), pp. e2060030. Date of Electronic Publication: 2021 Aug 03.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Czasopismo naukowe
Tytuł :
The Influence of Structural Patterns on Acute Aquatic Toxicity of Organic Compounds.
Autorzy :
Tinkov O; Department of Computer Science, Military Institute of the Ministry of Defense, 3300, Gogol str. 2'B', Tiraspol, Transdniestria, Moldova.; Department of Pharmacology and Pharmaceutical Chemistry, Medical Faculty, Transnistrian State University, 3300, October 25 str. 128, Tiraspol, Transdniestria, Moldova.
Polishchuk P; Institute of Molecular and Translational Medicine Faculty of Medicine and Dentistry Palacký University and University Hospital in Olomouc, Hnevotinska 5, 77900, Olomouc, Czech Republic.
Matveieva M; Institute of Molecular and Translational Medicine Faculty of Medicine and Dentistry Palacký University and University Hospital in Olomouc, Hnevotinska 5, 77900, Olomouc, Czech Republic.
Grigorev V; Institute of Physiologically Active Compounds, Russian Academy of Sciences, 142432, Severniy proezd 1, Chernogolovka, Moscow region, Russia.
Grigoreva L; Department of Fundamental Physical and Chemical Engineering, Moscow State University, 119991, Leninskiye Gory 1/51, Moscow, Russia.
Porozov Y; World-Class Research Center 'Digital biodesign and personalized healthcare', I.M. Sechenov First Moscow State Medical University, Moscow, Russia.; Department of Computational Biology, Sirius University of Science and Technology, 354340, Olympic Ave 1, Sochi, Russia.
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Źródło :
Molecular informatics [Mol Inform] 2021 Sep; Vol. 40 (9), pp. e2000209. Date of Electronic Publication: 2020 Oct 20.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Czasopismo naukowe
Tytuł :
New structure-based models for the prediction of normal boiling point temperature of ternary azeotropes.
Autorzy :
FARAMARZI, ZOHREH
ABBASITABAR, FATEMEH
JAHROMI, HOSSEIN JALALI
NOEI, MAZIAR
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Alternatywny tytuł :
НОВИ МОДЕЛИ ЗА ПРЕДВИЂАЊЕ ТЕМПЕРАТУРЕ НОРМАЛНИХ ТАЧКИ КЉУЧАЊА ТЕРНЕРНИХ АЗЕОТРОПА ЗАСНОВАНИ НА СТРУКТУРИ
Źródło :
Journal of the Serbian Chemical Society. 2021, Vol. 86 Issue 7/8, p685-698. 14p.
Czasopismo naukowe
Tytuł :
QSAR Modeling of SARS-CoV M Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2.
Autorzy :
Alves VM; Office of Data Science, National Toxicology Program, NIEHS, Morrisville, NC, 27560, USA.
Bobrowski T; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.
Melo-Filho CC; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.
Korn D; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.; Department of Computer Science, University of North Carolina, Chapel Hill, NC, 27599, USA.
Auerbach S; Toxinformatics Group, National Toxicology Program, NIEHS, Morrisville, NC, 27560, USA.
Schmitt C; Office of Data Science, National Toxicology Program, NIEHS, Morrisville, NC, 27560, USA.
Muratov EN; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.; Department of Pharmaceutical Sciences, Federal University of Paraiba, Joao Pessoa, PB, Brazil.
Tropsha A; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Beard Hall, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.
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Źródło :
Molecular informatics [Mol Inform] 2021 Jan; Vol. 40 (1), pp. e2000113. Date of Electronic Publication: 2020 Aug 24.
Typ publikacji :
Journal Article; Randomized Controlled Trial; Research Support, N.I.H., Extramural
MeSH Terms :
Antiviral Agents*/chemistry
Antiviral Agents*/therapeutic use
COVID-19*/drug therapy
COVID-19*/enzymology
Coronavirus 3C Proteases*/antagonists & inhibitors
Coronavirus 3C Proteases*/chemistry
Drug Repositioning*
Molecular Docking Simulation*
Protease Inhibitors*/chemistry
Protease Inhibitors*/therapeutic use
Imidazoles/*chemistry
Indoleacetic Acids/*chemistry
SARS-CoV-2/*enzymology
Sulfoxides/*chemistry
Catalytic Domain ; Humans ; Imidazoles/therapeutic use ; Indoleacetic Acids/therapeutic use ; Quantitative Structure-Activity Relationship ; Sulfoxides/therapeutic use
Czasopismo naukowe
Tytuł :
Autonomous Discovery in the Chemical Sciences Part I: Progress.
Autorzy :
Coley CW; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA.
Eyke NS; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA.
Jensen KF; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA.
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Źródło :
Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2020 Dec 14; Vol. 59 (51), pp. 22858-22893. Date of Electronic Publication: 2020 Jun 08.
Typ publikacji :
Journal Article; Review; Research Support, U.S. Gov't, Non-P.H.S.
Czasopismo naukowe
Tytuł :
Synthesis of 1,2,3‐Triazoles Bearing a 4‐Hydroxyisoxazolidine Moiety from 4,5‐Unsubstituted 2,3‐Dihydroisoxazoles.
Autorzy :
Štadániová, Radka (AUTHOR)
Sahulčík, Michal (AUTHOR)
Doháňošová, Jana (AUTHOR)
Moncol, Ján (AUTHOR)
Janotka, Ľuboš (AUTHOR)
Šimoničová, Kristína (AUTHOR)
Messingerová, Lucia (AUTHOR)
Fischer, Róbert (AUTHOR)
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Źródło :
European Journal of Organic Chemistry. 8/16/2020, Vol. 2020 Issue 30, p4775-4786. 12p.
Czasopismo naukowe
Tytuł :
Promoting GAINs (Give Attention to Limitations in Assays) over PAINs Alerts: no PAINS, more GAINs.
Autorzy :
Choo MZY; Department of Pharmacy, National University of Singapore, 18 Science Drive 4, Singapore, Singapore, 117543, Singapore.
Chai CLL; Department of Pharmacy, National University of Singapore, 18 Science Drive 4, Singapore, Singapore, 117543, Singapore.
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Źródło :
ChemMedChem [ChemMedChem] 2022 Apr 05; Vol. 17 (7), pp. e202100710. Date of Electronic Publication: 2022 Feb 11.
Typ publikacji :
Journal Article; Review
MeSH Terms :
Drug Discovery*
High-Throughput Screening Assays*
Biological Assay ; Chemistry, Pharmaceutical
Czasopismo naukowe
Tytuł :
Development of potential therapeutics for pain treatment by inducing Sigma 1 receptor antagonism – in silico approach.
Autorzy :
Perić, Velimir
Golubović, Mladjan
Lazarević, Milan
Marjanović, Vesna
Kostić, Tomislav
Đorević, Miodrag
Milić, Dragan
Veselinović, Aleksandar M.
Pokaż więcej
Temat :
SIGMA receptors
PAIN management
QSAR models
MOLECULAR graphs
MOLECULAR docking
Źródło :
New Journal of Chemistry; 7/21/2021, Vol. 45 Issue 27, p12286-12295, 10p
Czasopismo naukowe
Tytuł :
Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil.
Autorzy :
de Morais E Silva L; Post-Graduate Program in Science and Environmental Technology, Department of Sanitary and Environmental Engineering, State University of Paraíba, 58429500, Campina Grande, PB, Brazil.
Lorenzo VP; Federal Institute of Education, Science and Technology Sertão Pernambucano, 56316686, Petrolina, Pernambuco, Brazil.
Lopes WS; Post-Graduate Program in Science and Environmental Technology, Department of Sanitary and Environmental Engineering, State University of Paraíba, 58429500, Campina Grande, PB, Brazil.
Scotti L; Post-Graduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, 58051-900, João Pessoa, PB, Brazil.
Scotti MT; Post-Graduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, 58051-900, João Pessoa, PB, Brazil.
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Źródło :
Molecular informatics [Mol Inform] 2019 Aug; Vol. 38 (8-9), pp. e1800156. Date of Electronic Publication: 2019 Feb 06.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :
Ecotoxicology*
Software*
Daphnia/*drug effects
Organic Chemicals/*pharmacology
Water Pollutants, Chemical/*pharmacology
Animals ; Brazil ; Cyprinidae ; Dose-Response Relationship, Drug ; Humans ; Models, Molecular ; Molecular Conformation ; Organic Chemicals/chemistry ; Toxicity Tests ; Water Pollutants, Chemical/chemistry
Czasopismo naukowe
Tytuł :
QSAR models of human data can enrich or replace LLNA testing for human skin sensitization.
Autorzy :
Capuzzi, Stephen J.
Thornton, Thomas E.
Alves, Vinicius M.
Muratov, Eugene N.
Tropsha, Alexander
Braga, Rodolpho C.
Andrade, Carolina H.
Fourches, Denis
Strickland, Judy
Kleinstreuer, Nicole
Pokaż więcej
Temat :
QSAR models
CONTACT dermatitis
HEALTH risk assessment
Źródło :
Green Chemistry; 12/21/2016, Vol. 18 Issue 24, p6501-6515, 15p
Czasopismo naukowe
Tytuł :
ADMET Predictability at Boehringer Ingelheim: State-of-the-Art, and Do Bigger Datasets or Algorithms Make a Difference?
Autorzy :
Aleksić S; Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397, Biberach, Germany.
Seeliger D; Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397, Biberach, Germany.
Brown JB; Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397, Biberach, Germany.
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Źródło :
Molecular informatics [Mol Inform] 2022 Feb; Vol. 41 (2), pp. e2100113. Date of Electronic Publication: 2021 Sep 02.
Typ publikacji :
Journal Article
Czasopismo naukowe
Tytuł :
Chemoinformatics for the Safety of Energetic and Reactive Materials at Ineris.
Autorzy :
Fayet G; Ineris, Accidental Risk Division, Parc Technologique Alata, 60550, Verneuil-en-Halatte, France.
Rotureau P; Ineris, Accidental Risk Division, Parc Technologique Alata, 60550, Verneuil-en-Halatte, France.
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Źródło :
Molecular informatics [Mol Inform] 2022 Jan; Vol. 41 (1), pp. e2000190. Date of Electronic Publication: 2020 Dec 17.
Typ publikacji :
Journal Article; Review; Research Support, Non-U.S. Gov't
Czasopismo naukowe
Tytuł :
Application of Deep Neural Network Models in Drug Discovery Programs.
Autorzy :
Grebner C; Sanofi-Aventis Deutschland GmbH, R&D, Integrated Drug Discovery, Industriepark Höchst, 65926, Frankfurt am Main, Germany.
Matter H; Sanofi-Aventis Deutschland GmbH, R&D, Integrated Drug Discovery, Industriepark Höchst, 65926, Frankfurt am Main, Germany.
Kofink D; Sanofi-Aventis France SA, R&D, Digital & Data Science, AI and Deep Analytics, 1 Avenue Pierre Brossolette, 91380, Chilly-Mazarin, France.
Wenzel J; Sanofi-Aventis Deutschland GmbH, R&D, Preclinical Safety, Industriepark Höchst, 65926, Frankfurt am Main, Germany.
Schmidt F; Sanofi-Aventis Deutschland GmbH, R&D, Preclinical Safety, Industriepark Höchst, 65926, Frankfurt am Main, Germany.
Hessler G; Sanofi-Aventis Deutschland GmbH, R&D, Integrated Drug Discovery, Industriepark Höchst, 65926, Frankfurt am Main, Germany.
Pokaż więcej
Źródło :
ChemMedChem [ChemMedChem] 2021 Dec 14; Vol. 16 (24), pp. 3772-3786. Date of Electronic Publication: 2021 Oct 18.
Typ publikacji :
Journal Article
MeSH Terms :
Deep Learning*
Drug Discovery*
Cytochrome P-450 CYP3A/*metabolism
Cytochrome P-450 CYP3A Inhibitors/*pharmacology
Factor Xa/*metabolism
Factor Xa Inhibitors/*pharmacology
Cytochrome P-450 CYP3A Inhibitors/chemical synthesis ; Cytochrome P-450 CYP3A Inhibitors/chemistry ; Dose-Response Relationship, Drug ; Factor Xa Inhibitors/chemical synthesis ; Factor Xa Inhibitors/chemistry ; Humans ; Molecular Structure ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
ПРИБЛИЖЁННЫЕ ФОРМУЛЫ ДЛЯ ВЫЧИСЛЕНИЯ МОДУЛЯ НЕСТАЦИОНАРНОЙ СОСТАВЛЯЮЩЕЙ ДИФФУЗИОФОРЕТИЧЕСКОЙ СКОРОСТИ ТВЁРДОЙ СФЕРИЧЕСКОЙ ЧАСТИЦЫ.
Autorzy :
Ефремов, В. Е.
Кузьмин, М. К.
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Alternatywny tytuł :
APPROXIMATE FORMULAE FOR CALCULATING THE MODULUS OF A NONSTATIONARY DIFFUSIOPHORESIS VELOCITY COMPONENT OF A SOLID SPHERICAL PARTICLE.
Źródło :
Bulletin of the MSRU. Series Physics & Mathematics. 2017, Issue 3, p84-96. 13p.
Czasopismo naukowe
Tytuł :
Descriptors for High‐Energy Nitro Compounds; Estimation of Thermodynamic, Physicochemical and Environmental Properties.
Autorzy :
Abraham, Michael H.
Acree, William E.
Liu, Xiangli
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Temat :
NITRO compounds
NONAQUEOUS solvents
VAPOR pressure
SKIN permeability
LEWIS acids
LIPOPHILICITY
VAPOR-liquid equilibrium
SUBLIMATION (Chemistry)
Źródło :
Propellants, Explosives, Pyrotechnics; Feb2021, Vol. 46 Issue 2, p267-279, 13p
Czasopismo naukowe
Tytuł :
Predicting second virial coefficients of organic and inorganic compounds using Gaussian process regression.
Autorzy :
Cretu, Miruna T.
Pérez-Ríos, Jesús
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Źródło :
Physical Chemistry Chemical Physics (PCCP); 1/28/2021, Vol. 23 Issue 4, p2891-2898, 8p
Czasopismo naukowe
Tytuł :
The Solubility of Gases in Ionic Liquids: A Chemoinformatic Predictive and Interpretable Approach.
Autorzy :
Carrera GVSM; Chemistry Department LAQV-REQUIMTE, NOVA School of Science and Technology, 2829-516, Caparica, Portugal.
Inês J; Chemistry Department LAQV-REQUIMTE, NOVA School of Science and Technology, 2829-516, Caparica, Portugal.
Bernardes CES; Centro de Química Estrutural, Faculdade de Ciências, Universidade de Lisboa, 1749-016, Lisboa, Portugal.
Klimenko K; Chemistry Department LAQV-REQUIMTE, NOVA School of Science and Technology, 2829-516, Caparica, Portugal.
Shimizu K; Centro de Química Estrutural, Department of Chemical and Biological Engineering, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001, Lisboa, Portugal.
Canongia Lopes JN; Centro de Química Estrutural, Department of Chemical and Biological Engineering, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001, Lisboa, Portugal.
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Źródło :
Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2021 Nov 04; Vol. 22 (21), pp. 2190-2200. Date of Electronic Publication: 2021 Sep 20.
Typ publikacji :
Journal Article; Research Support, Non-U.S. Gov't
Czasopismo naukowe
Tytuł :
Synthesis and Anti-Proliferation Activity Evaluation of Novel 2-Chloroquinazoline as Potential EGFR-TK Inhibitors.
Autorzy :
Zheng Q; College of Pharmaceutical Science, Zhejiang University of Technology and Institute of Drug Development & Chemical Biology, Zhejiang University of Technology, Hangzhou, 310014, P. R. China.
Xu XB; College of Pharmaceutical Science, Zhejiang University of Technology and Institute of Drug Development & Chemical Biology, Zhejiang University of Technology, Hangzhou, 310014, P. R. China.
Jin H; College of Pharmaceutical Science, Zhejiang University of Technology and Institute of Drug Development & Chemical Biology, Zhejiang University of Technology, Hangzhou, 310014, P. R. China.
Zhang W; College of Pharmaceutical Science, Zhejiang University of Technology and Institute of Drug Development & Chemical Biology, Zhejiang University of Technology, Hangzhou, 310014, P. R. China.
Rao GW; College of Pharmaceutical Science, Zhejiang University of Technology and Institute of Drug Development & Chemical Biology, Zhejiang University of Technology, Hangzhou, 310014, P. R. China.
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Źródło :
Chemistry & biodiversity [Chem Biodivers] 2021 Nov; Vol. 18 (11), pp. e2100478. Date of Electronic Publication: 2021 Oct 20.
Typ publikacji :
Journal Article
MeSH Terms :
Antineoplastic Agents/*pharmacology
Protein Kinase Inhibitors/*pharmacology
Quinazolines/*pharmacology
Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Cell Line, Tumor ; Cell Movement/drug effects ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; ErbB Receptors/antagonists & inhibitors ; ErbB Receptors/genetics ; ErbB Receptors/metabolism ; Humans ; Molecular Structure ; Protein Kinase Inhibitors/chemical synthesis ; Protein Kinase Inhibitors/chemistry ; Quinazolines/chemical synthesis ; Quinazolines/chemistry ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł :
QSPR Modeling of Liquid‐liquid Equilibria in Two‐phase Systems of Water and Ionic Liquid.
Autorzy :
Klimenko, Kyrylo Oleksandrovych
Inês, João Miguel
Esperança, José Manuel Silva Simões
Rebelo, Luís Paulo Nieto
Aires‐de‐Sousa, João
Carrera, Gonçalo Valente Silva Mariño
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Temat :
LIQUID-liquid equilibrium
IONIC liquids
WATER
FORECASTING
OUTLIER detection
Źródło :
Molecular Informatics; Sep2020, Vol. 39 Issue 9, p1-11, 11p
Czasopismo naukowe
Tytuł :
HCVpred: A web server for predicting the bioactivity of hepatitis C virus NS5B inhibitors.
Autorzy :
Malik, Aijaz Ahmad
Phanus‐umporn, Chuleeporn
Schaduangrat, Nalini
Shoombuatong, Watshara
Isarankura‐Na‐Ayudhya, Chartchalerm
Nantasenamat, Chanin
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Temat :
HEPATITIS C virus
WEB servers
VIRUS inhibitors
RANDOM forest algorithms
CIRRHOSIS of the liver
STRUCTURE-activity relationships
Źródło :
Journal of Computational Chemistry; 7/30/2020, Vol. 41 Issue 20, p1820-1834, 15p
Czasopismo naukowe
Tytuł :
Computer-aided nanotoxicology: risk assessment of metal oxide nanoparticles via nano-QSAR.
Autorzy :
Cao, Jiakai
Pan, Yong
Jiang, Yanting
Qi, Ronghua
Yuan, Beilei
Jia, Zhenhua
Jiang, Juncheng
Wang, Qingsheng
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Temat :
METAL nanoparticles
METALLIC oxides
NANOSTRUCTURES
RISK assessment
ZETA potential
STRUCTURE-activity relationships
GRAIN
NANOPARTICLE toxicity
Źródło :
Green Chemistry; 6/7/2020, Vol. 22 Issue 11, p3512-3521, 10p
Czasopismo naukowe
Tytuł :
Development of novel therapeutics for the treatment of glaucoma based on actin-binding kinase inhibition – in silico approach.
Autorzy :
Zivkovic, Maja
Zlatanovic, Marko
Zlatanovic, Nevena
Djordjevic Jocic, Jasmina
Golubović, Mladjan
Veselinović, Aleksandar M.
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Temat :
MONTE Carlo method
MOLECULAR graphs
GLAUCOMA
ENZYME regulation
INTRAOCULAR pressure
KINASE inhibitors
MICROFILAMENT proteins
Źródło :
New Journal of Chemistry; 5/7/2020, Vol. 44 Issue 17, p6923-6931, 9p
Czasopismo naukowe
Tytuł :
ЭФФЕКТИВНОСТЬ ИСПОЛЬЗОВАНИЯ ТОПЛИВНО-ЭНЕРГЕТИЧЕСКИХ РЕСУРСОВ В РЕСПУБЛИКЕ САХА (ЯКУТИЯ)
Autorzy :
ИВАНОВА, Альбина Егоровна
ПАВЛОВ, Никита Владимирович
ПЕТРОВА, Татьяна Николаевна
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Alternatywny tytuł :
ENERGY EFFICIENCY IN THE SAKHA (YAKUTIA) REPUBLIC.
Źródło :
Regional Economics. nov2017, Vol. 15 Issue 11, p2123-2137. 15p.
Czasopismo naukowe
Tytuł :
Development of novel therapeutics for glaucoma filtration surgery based on transforming growth factor-β receptor 1 inhibition.
Autorzy :
Zivkovic, Maja
Zlatanovic, Marko
Zlatanovic, Nevena
Golubović, Mladjan
Veselinović, Aleksandar M.
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Temat :
FILTERING surgery
MONTE Carlo method
TRANSFORMING growth factors
MOLECULAR graphs
STRUCTURE-activity relationships
MOLECULAR docking
Źródło :
New Journal of Chemistry; 12/28/2019, Vol. 43 Issue 48, p19265-19273, 9p
Czasopismo naukowe
Tytuł :
Delfos: deep learning model for prediction of solvation free energies in generic organic solvents.
Autorzy :
Lim, Hyuntae
Jung, YounJoon
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Źródło :
Chemical Science; 9/28/2019, Vol. 10 Issue 36, p8306-8315, 10p
Czasopismo naukowe
Tytuł :
Finding Needles in a Haystack: Determining Key Molecular Descriptors Associated with the Blood-brain Barrier Entry of Chemical Compounds Using Machine Learning.
Autorzy :
Majumdar, Subhabrata
Basak, Subhash C.
Lungu, Claudiu N.
Diudea, Mircea V.
Grunwald, Gregory D.
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Temat :
BLOOD-brain barrier
SIMPLE machines
MACHINE learning
RANDOM variables
CHEMICALS
DESCRIPTOR systems
Źródło :
Molecular Informatics; Aug2019, Vol. 38 Issue 8/9, p1-9, 9p
Czasopismo naukowe

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