Works matching DE "COMPARATIVE molecular field analysis"
Results: 143
A computational exploration of the antioxidant potential of conjugated quinazolinone Schiff bases.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 627, doi. 10.1007/s10593-025-03386-8
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- Publication type:
- Article
Improvements and advances in core outcome set methodology: proceedings of the CS-COUSIN & COMFA Joint Meeting.
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- 2023
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- Publication type:
- Editorial
Molecular Virtual Screening Studies of Herbicidal Sulfonylurea Analogues Using Molecular Docking and Topomer CoMFA Research.
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- Journal of Structural Chemistry, 2019, v. 60, n. 2, p. 210, doi. 10.1134/S0022476619020057
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- Article
3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents.
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- Journal of Structural Chemistry, 2018, v. 59, n. 7, p. 1544, doi. 10.1134/S0022476618070053
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- Publication type:
- Article
3D QSAR Studies on Benzyl Phenyl Ether Diamidine Derivatives with Antiprotozoal Activities.
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- Journal of Structural Chemistry, 2018, v. 59, n. 7, p. 1564, doi. 10.1134/S0022476618070077
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- Publication type:
- Article
Integrated 3D-QSAR, molecular docking, and molecular dynamics simulation studies on 1,2,3-triazole based derivatives for designing new acetylcholinesterase inhibitors.
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- Turkish Journal of Chemistry, 2021, v. 45, n. 3, p. 647, doi. 10.3906/kim-2010-34
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- Publication type:
- Article
Designing of the N-ethyl-4-(pyridin-4-yl)benzamide based potent ROCK1 inhibitors using docking, molecular dynamics, and 3D-QSAR.
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- PeerJ, 2021, p. 1, doi. 10.7717/peerj.11951
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- Publication type:
- Article
Exhaustive CoMFA and CoMSIA analyses around different chemical entities: a ligand-based study exploring the affinity and selectivity profiles of 5-HT 1A ligands.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2017, v. 32, n. 1, p. 214, doi. 10.1080/14756366.2016.1247057
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- Publication type:
- Article
3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2017, v. 32, n. 1, p. 688, doi. 10.1080/14756366.2016.1241781
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- Publication type:
- Article
A systematic quantitative approach to rational drug design and discovery of novel human carbonic anhydrase IX inhibitors.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2014, v. 29, n. 4, p. 571, doi. 10.3109/14756366.2013.827677
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- Publication type:
- Article
Quantitative insights towards the design of potent deazaxanthine antagonists of adenosine 2B receptors.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2014, v. 29, n. 4, p. 590, doi. 10.3109/14756366.2013.830113
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- Publication type:
- Article
3D-QSAR CoMFA studies on sulfonamide inhibitors of the Rv3588c β-carbonic anhydrase from Mycobacterium tuberculosis and design of not yet synthesized new molecules.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2014, v. 29, n. 3, p. 449, doi. 10.3109/14756366.2013.800059
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- Publication type:
- Article
Discovery of MAO-B Inhibitor with Machine Learning, Topomer CoMFA, Molecular Docking and Multi-Spectroscopy Approaches.
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- Biomolecules (2218-273X), 2022, v. 12, n. 10, p. N.PAG, doi. 10.3390/biom12101470
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- Publication type:
- Article
Chemoinformatics Studies on a Series of Imidazoles as Cruzain Inhibitors.
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- Biomolecules (2218-273X), 2021, v. 11, n. 4, p. 579, doi. 10.3390/biom11040579
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- Publication type:
- Article
THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND COMPARATIVE MOLECULAR FIELD ANALYSIS OF CYP450 ENZYME SYSTEM INHIBITORS.
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- Pharma Science Monitor, 2013, v. 4, n. 2, p. 3890
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- Publication type:
- Article
3D-QSAR COMFA, COMSIA STUDIES ON PYRAZOLO-FUSED AZADECALINS DERIVATIVES AS SELECTIVE GLUCOCORTICOID RECEPTOR ANTAGONISTS.
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- Pharma Science Monitor, 2012, v. 3, n. 4, p. 2027
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- Publication type:
- Article
QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS OF MAP KINASE INHIBITOR.
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- Pharma Science Monitor, 2012, v. 3, n. 4, p. 1952
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- Publication type:
- Article
3D-QSAR COMFA, COMSIA AND DOCKING STUDIES ON AMINOPYRIMIDINE IKK2 INHIBITORS.
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- Pharma Science Monitor, 2012, v. 3, n. 4, p. 1907
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- Publication type:
- Article
Enzymatic Preparation and Structure-activity Relationship of Sesaminol.
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- Journal of Oleo Science, 2021, v. 70, n. 9, p. 1261, doi. 10.5650/jos.ess21112
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- Publication type:
- Article
Substrate recognition by P-glycoprotein efflux transporters: Structure-ATPase activity relationship of diverse chemicals and agrochemicals.
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- Journal of Pesticide Science, 2013, v. 38, n. 3, p. 112, doi. 10.1584/jpestics.D13-022
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- Publication type:
- Article
3D-QSAR and 3D-QSSR studies of thieno[2,3-d]pyrimidin-4-yl hydrazone analogues as CDK4 inhibitors by CoMFA analysis.
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- Acta Pharmacologica Sinica, 2014, v. 35, n. 1, p. 151, doi. 10.1038/aps.2013.105
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- Publication type:
- Article
Comparative Molecular Field Analysis and Molecular Docking Studies on Quinolinone Derivatives Indicate Potential Hepatitis C Virus Inhibitors.
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- Cell Biochemistry & Biophysics, 2019, v. 77, n. 2, p. 139, doi. 10.1007/s12013-019-00867-4
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- Publication type:
- Article
Comparative Molecular Analysis of Gram-Negative Bacteria in Primary Teeth with Irreversible Pulpitis or Periapical Pathology.
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- Pediatric Dentistry, 2018, v. 40, n. 4, p. 259
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- Publication type:
- Article
Mechanistic insights into the selectivity of bicyclophosphorothionate antagonists for housefly versus rat GABA receptors.
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- Pest Management Science, 2024, v. 80, n. 3, p. 1382, doi. 10.1002/ps.7869
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- Publication type:
- Article
Fragments recombination, design, synthesis, safener activity and CoMFA model of novel substituted dichloroacetylphenyl sulfonamide derivatives.
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- Pest Management Science, 2021, v. 77, n. 4, p. 1724, doi. 10.1002/ps.6193
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- Publication type:
- Article
Structural Insights from Molecular Modeling of Isoindolin-1-One Derivatives as PI3Kγ Inhibitors against Gastric Carcinoma.
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- Biomedicines, 2022, v. 10, n. 4, p. 813, doi. 10.3390/biomedicines10040813
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- Publication type:
- Article
2D- and 3D-QSAR Study of Acyl Homoserine Lactone Derivatives as Potent Inhibitors of Quorum Sensor, SdiA in Salmonella typhimurium.
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- International Journal Bioautomation, 2016, v. 20, n. 4, p. 441
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- Publication type:
- Article
3D-QSAR Study of the Chalcone Derivatives as Anticancer Agents.
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- Journal of Chemistry, 2020, p. 1, doi. 10.1155/2020/5268985
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- Publication type:
- Article
Using Topomer Comparative Molecular Field Analysis to Elucidate Activity Differences of Aminomethylenethiophene Derivatives as Lysyl Oxidase Inhibitors: Implications for Rational Design of Antimetastatic Agents for Cancer Therapy.
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- Journal of Chemistry, 2020, p. 1, doi. 10.1155/2020/2036585
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- Publication type:
- Article
Quinoxalinones Based Aldose Reductase Inhibitors: 2D and 3D-QSAR Analysis.
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- Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800149
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- Publication type:
- Article
Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project.
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- Molecular Informatics, 2015, v. 34, n. 6/7, p. 477, doi. 10.1002/minf.201400193
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- Publication type:
- Article
A Combinational Strategy of Model Disturbance and Outlier Comparison to Define Applicability Domain in Quantitative Structural Activity Relationship.
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- Molecular Informatics, 2014, v. 33, n. 8, p. 503, doi. 10.1002/minf.201300161
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- Publication type:
- Article
CheS-Mapper 2.0 for visual validation of (Q)SAR models.
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- Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0041-7
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- Publication type:
- Article
Studies of febuxostat analogues as xanthine oxidase inhibitors through 3D-QSAR, Topomer CoMFA and molecular modeling.
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- Journal of the Iranian Chemical Society, 2019, v. 16, n. 12, p. 2659, doi. 10.1007/s13738-019-01726-y
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- Publication type:
- Article
3D-QSAR modeling of maximum steady-state fluxes of some substituted benzenes and quinolone derivatives through polydimethylsiloxane membrane.
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- Journal of the Iranian Chemical Society, 2018, v. 15, n. 6, p. 1293, doi. 10.1007/s13738-018-1328-9
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- Publication type:
- Article
Pharmacophore elucidation and 3D-QSAR analysis of a new class of highly potent inhibitors of acid ceramidase based on maximum common substructure and field fit alignment methods.
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- Journal of the Iranian Chemical Society, 2014, v. 11, n. 5, p. 1329, doi. 10.1007/s13738-013-0402-6
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- Publication type:
- Article
Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives.
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- Journal of Nanoparticle Research, 2016, v. 18, n. 9, p. 1, doi. 10.1007/s11051-016-3564-1
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- Publication type:
- Article
QSAR analysis of VEGFR-2 inhibitors based on machine learning, Topomer CoMFA and molecule docking.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01165-8
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- Publication type:
- Article
Structural Insights on Hyp-Gly-Containing Peptides as Antiplatelet Compounds through Topomer CoMFA and CoMSIA Analysis.
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- Foods, 2023, v. 12, n. 4, p. 777, doi. 10.3390/foods12040777
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- Publication type:
- Article
Design of Some Benzimidazoles as Target for α-Glucosidase Inhibitors.
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- Journal of Drug Delivery & Therapeutics, 2020, v. 10, p. 39, doi. 10.22270/jddt.v10i2-s.4017
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- Publication type:
- Article
3D-QSAR (CoMFA) Studies of pyridopyrimidinediones as Dipeptidyl peptidase IV inhibitors.
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- Journal of Drug Delivery & Therapeutics, 2020, v. 10, n. 1A, p. 6
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- Publication type:
- Article
4‐Methyl morpholinium bis‐(thio)barbiturates: Synthesis, structure, anticancer evaluation, and CoMFA study.
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- Journal of the Chinese Chemical Society, 2020, v. 67, n. 9, p. 1679, doi. 10.1002/jccs.202000057
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- Publication type:
- Article
COMPARATIVE MOLECULAR ANALYSIS OF ISSR MARKERS IN ARABIAN HORSE BREEDS.
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- JAPS: Journal of Animal & Plant Sciences, 2018, v. 28, n. 2, p. 332
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- Publication type:
- Article
13D-QSAR, ADMET and Docking Studies for Design New 5,5-Diphenylimidazolidine-2,4-dione Derivatives Agents Against Cervical Cancer.
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- Orbital: The Electronic Journal of Chemistry, 2022, v. 14, n. 1, p. 24, doi. 10.17807/orbital.v14i1.1659
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- Publication type:
- Article
3D-QSAR and Molecular Docking Studies of p-Aminobenzoic Acid Derivatives to Explore the Features Requirements of Alzheimer Inhibitors.
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- Orbital: The Electronic Journal of Chemistry, 2020, v. 12, n. 4, p. 172, doi. 10.17807/orbital.v12i4.1467
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- Publication type:
- Article
Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models?
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- Journal of Chemometrics, 2018, v. 32, n. 4, p. 1, doi. 10.1002/cem.2992
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- Publication type:
- Article
Quionolone carboxylic acid derivatives as HIV-1 integrase inhibitors: Docking-based HQSAR and topomer CoMFA analyses.
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- Journal of Chemometrics, 2017, v. 31, n. 12, p. 1, doi. 10.1002/cem.2934
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- Publication type:
- Article
3D CoMFA, CoMSIA, topomer CoMFA and HQSAR studies on aromatic acid esters for carbonic anhydrase inhibitory activity.
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- Journal of Chemometrics, 2014, v. 28, n. 1, p. 60, doi. 10.1002/cem.2574
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- Publication type:
- Article
Docking and pharmacophore-based alignment comparative molecular field analysis three-dimensional quantitative structure-activity relationship analysis of dihydrofolate reductase inhibitors by linear and nonlinear calibration methods.
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- Journal of Chemometrics, 2013, v. 27, n. 10, p. 287, doi. 10.1002/cem.2515
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- Publication type:
- Article
Genetic algorithm for CoMFA setting optimization: 3D-QSAR study on α-aminosuberic acid derivatives as anti-cancer compounds.
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- Journal of Chemometrics, 2013, v. 27, n. 10, p. 323, doi. 10.1002/cem.2524
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- Publication type:
- Article