Works matching DE "QSAR models"
Results: 2051
A dataset for machine learning-based QSAR models establishment to screen beta-lactamase inhibitors using the FARM -BIOMOL chemical library.
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- BMC Research Notes, 2025, v. 18, n. 1, p. 1, doi. 10.1186/s13104-025-07159-6
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Monte Carlo optimization based QSAR modeling of the cytotoxicity of acrylic acid-based dental monomers.
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- Journal of the Serbian Chemical Society, 2025, v. 90, n. 1, p. 95, doi. 10.2298/JSC240301057B
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Monte Carlo optimization-based QSAR modelling of Staphylococcus aureus inhibitory activity of coumarin-1,2,3-triazole hybrids.
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- Journal of the Serbian Chemical Society, 2025, v. 90, n. 1, p. 39, doi. 10.2298/JSC240330094M
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Predicting Acute Oral Toxicity in Bobwhite Quail: Development of QSAR Models for LD 50.
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- Environments (2076-3298), 2025, v. 12, n. 2, p. 56, doi. 10.3390/environments12020056
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Novel (Q)SAR models for prediction of reversible and time-dependent inhibition of cytochrome P450 enzymes.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2024.1451164
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Improved Inhibitors Targeting the Thymidylate Kinase of Multidrug-Resistant Mycobacterium tuberculosis with Favorable Pharmacokinetics.
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- Life (2075-1729), 2025, v. 15, n. 2, p. 173, doi. 10.3390/life15020173
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Nipah virus G attachment protein inhibitors from Streptomyces spp. and optimization of a lead peptide scaffold through in silico approaches.
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- Biologia, 2025, v. 80, n. 3, p. 715, doi. 10.1007/s11756-025-01871-1
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N‐Glycosylation‐Induced Pathologic Protein Conformations as a Tool to Guide the Selection of Biologically Active Small Molecules.
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- Chemistry - A European Journal, 2024, v. 30, n. 54, p. 1, doi. 10.1002/chem.202401957
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Chemical Predictive Modelling and Natural Product‐based Divergent Synthesis – Design of Type B PPAPs with Nanomolar Activities against MRSA.
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- Chemistry - A European Journal, 2024, v. 30, n. 46, p. 1, doi. 10.1002/chem.202401955
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Formulation optimization for thermoplastic sizing polyetherimide dispersion by quantitative structure-property relationship: experiments and artificial neural networks.
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- Journal of Materials Science, 2015, v. 50, n. 1, p. 420, doi. 10.1007/s10853-014-8601-9
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MQSPR modeling in materials informatics: a way to shorten design cycles?
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- Journal of Materials Science, 2012, v. 47, n. 21, p. 7703, doi. 10.1007/s10853-012-6639-0
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- Article
A simple method to estimate the average localization precision of a single-molecule localization microscopy experiment.
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- Histochemistry & Cell Biology, 2014, v. 141, n. 6, p. 629, doi. 10.1007/s00418-014-1192-3
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- Article
Uptake and localisation of small-molecule fluorescent probes in living cells: a critical appraisal of QSAR models and a case study concerning probes for DNA and RNA.
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- Histochemistry & Cell Biology, 2013, v. 139, n. 5, p. 623, doi. 10.1007/s00418-013-1090-0
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Computer Regression Models for P-Glycoprotein Transport of Drugs.
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- Pharmaceutical Chemistry Journal, 2019, v. 52, n. 12, p. 975, doi. 10.1007/s11094-019-01936-x
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- Article
Synthesis, Antimicrobial Activity and QSAR Studies of Some New Sparfloxacin Derivatives.
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- Pharmaceutical Chemistry Journal, 2018, v. 52, n. 5, p. 444, doi. 10.1007/s11094-018-1837-y
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Application of Molecular Topological Descriptors for Clustering a Database of Isothiourea Derivatives in Studying Structure - Activity Relationships.
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- Pharmaceutical Chemistry Journal, 2017, v. 51, n. 4, p. 262, doi. 10.1007/s11094-017-1595-2
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- Article
QSAR Investigation of Acute Toxicity of Organic Acids and their Derivatives Upon Intraperitoneal Injection in Mice.
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- Pharmaceutical Chemistry Journal, 2015, v. 49, n. 2, p. 104, doi. 10.1007/s11094-015-1231-y
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- Article
QSAR Classification Models of Acute Toxicity of Organic Compounds with Respect to Daphnia magna.
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- Pharmaceutical Chemistry Journal, 2014, v. 48, n. 4, p. 242, doi. 10.1007/s11094-014-1086-7
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- Article
Computer Calculation of Drug Penetration Through the Blood-Brain Barrier.
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- Pharmaceutical Chemistry Journal, 2014, v. 48, n. 1, p. 26, doi. 10.1007/s11094-014-1039-1
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- Article
Assessment of Quantitative Structure-Anticonvulsive Activity Relationships in a Series of Derivatives of 1,2,3-Triazole(1H), 1,2,4-Triazole(4H), 1,3,4-Oxadiazole(1H), and 1,3,4-Thiadiazole(1H).
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- Pharmaceutical Chemistry Journal, 2014, v. 47, n. 11, p. 586, doi. 10.1007/s11094-014-1012-z
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Analysis and Prediction of the Reproductive Toxicity of Organic Compounds of Different Classes using 2D Simplex Representations of Molecular Structure.
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- Pharmaceutical Chemistry Journal, 2013, v. 47, n. 8, p. 426, doi. 10.1007/s11094-013-0974-6
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- Article
Acute toxicity of chemicals with respect to guppy studied using a linear discriminant - regression approach.
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- Pharmaceutical Chemistry Journal, 2012, v. 46, n. 8, p. 465, doi. 10.1007/s11094-012-0826-9
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- Article
Quantitative interaction between the structures of organic compounds and their abilities to penetrate the blood-brain barrier.
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- Pharmaceutical Chemistry Journal, 2012, v. 46, n. 3, p. 133, doi. 10.1007/s11094-012-0748-6
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QSAR models of the inhalation toxicity of organic compounds.
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- Pharmaceutical Chemistry Journal, 2011, v. 45, n. 3, p. 165, doi. 10.1007/s11094-011-0585-z
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Modeling complexes of substrates with cytochrome P450 2C9.
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- Pharmaceutical Chemistry Journal, 2010, v. 44, n. 5, p. 237, doi. 10.1007/s11094-010-0438-1
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QSAR studies of antibacterial ricinoleic acid derivatives.
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- Pharmaceutical Chemistry Journal, 2007, v. 41, n. 3, p. 133, doi. 10.1007/s11094-007-0030-5
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Theoretical study of the substrate specificity of cytochrome P-450 isoforms.
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- Pharmaceutical Chemistry Journal, 2005, v. 39, n. 10, p. 509, doi. 10.1007/s11094-006-0011-0
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- Article
HIV Inhibitor Activity Prognosis Refined Taking Into Account the Drug Conformation at the Active Center of Enzyme.
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- Pharmaceutical Chemistry Journal, 2003, v. 37, n. 9, p. 460, doi. 10.1023/B:PHAC.0000008244.79459.ae
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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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Molecular Docking and 3D QSAR Research of Indolocarbazole Series as Cyclin-Dependent Kinase Inhibitors.
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- Journal of Structural Chemistry, 2018, v. 59, n. 7, p. 1555, doi. 10.1134/S0022476618070065
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QSAR study by the RASMS method of DABO derivatives as HIV-1 reverse transcriptase non-nucleoside inhibitors.
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- Journal of Structural Chemistry, 2017, v. 58, n. 7, p. 1418, doi. 10.1134/S0022476617070204
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- Article
QSAR study of peptide drugs by 3D-HoVAIF.
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- Journal of Structural Chemistry, 2015, v. 56, n. 7, p. 1268, doi. 10.1134/S0022476615070069
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QSAR studies of HEPT derivatives as anti-HIV drugs using the RASMS method.
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- Journal of Structural Chemistry, 2015, v. 56, n. 5, p. 857, doi. 10.1134/S0022476615050066
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QSAR study of flavonoid-metal complexes and their anticancer activities.
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- Journal of Structural Chemistry, 2015, v. 56, n. 2, p. 338, doi. 10.1134/S0022476615020195
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Prediction of monomer reactivity parameters using quantum chemical descriptors.
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- Journal of Structural Chemistry, 2012, v. 53, n. 3, p. 443, doi. 10.1134/S0022476612030055
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Adjacency matrices and chemical transformation graphs.
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- Journal of Structural Chemistry, 2008, v. 49, n. 2, p. 197, doi. 10.1007/s10947-008-0114-4
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- Article
Structure-property modelling of complex formation of strontium with organic ligands in water.
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- Journal of Structural Chemistry, 2006, v. 47, n. 2, p. 298, doi. 10.1007/s10947-006-0300-1
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- Article
QSPR-modeling of oligophenylene melting points.
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- Journal of Structural Chemistry, 2006, v. 47, n. 2, p. 362, doi. 10.1007/s10947-006-0307-7
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- Article
基于极限梯度提升算法和特征筛选方法的羊角月牙藻 (Selenastrum capricornutum) 急性毒性定量构效关系 (QSAR) 模型的建立与应用
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- Asian Journals of Ecotoxicology, 2023, v. 18, n. 3, p. 33, doi. 10.7524/AJE.1673-5897.20221225001
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基于机器学习算法的化学品肝毒性筛查模型.
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- Asian Journals of Ecotoxicology, 2023, v. 18, n. 3, p. 22, doi. 10.7524/AJE.1673-5897.20230406002
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欧盟计算毒理技术政策研究及对我国新污染物治理的 启示.
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- Asian Journals of Ecotoxicology, 2022, v. 17, n. 3, p. 129, doi. 10.7524/AJE.1673-5897.20211103001
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大数据挖掘和机器学习在毒理学中的应用.
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- Asian Journals of Ecotoxicology, 2022, v. 17, n. 1, p. 93, doi. 10.7524/AJE.1673-5897.20210915001
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QSPR for Nonionic Surfactants.
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- Journal of Dispersion Science & Technology, 2007, v. 28, n. 2, p. 231, doi. 10.1080/01932690601058810
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Quantitative Structure‐Property Relationship on Prediction of the Interaction Parameters δ 2 t of Organic Compounds.
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- Journal of Dispersion Science & Technology, 2006, v. 27, n. 1, p. 11, doi. 10.1081/DIS-200066624
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Property Prediction on Surfactant by Quantitative Structure‐Property Relationship: Krafft Point and Cloud Point.
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- Journal of Dispersion Science & Technology, 2005, v. 26, n. 6, p. 799, doi. 10.1081/DIS-200063127
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QSAR of Cytochrome P450.
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- Drug Metabolism Reviews, 2004, v. 36, n. 1, p. 105, doi. 10.1081/DMR-120028428
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231. BUILDING A QSAR MODEL FOR PREGNANE X RECEPTOR LIGANDS.
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- 2003
- Publication type:
- Abstract
343. QSAR STUDIES OF QUINIDINE INHIBITION OF CYP2D6.
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- 2002
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- Abstract
Quantitative structure-activity relationship for the depuration rate constants of polychlorinated biphenyls in the freshwater mussel, Elliptio complanata.
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- Journal of Environmental Science & Health. Part B. Pesticides, Food Contaminants & Agricultural Wastes, 2009, v. 44, n. 3, p. 278, doi. 10.1080/03601230902728385
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Three-dimensional quantitative structure activity relationships of quorum-sensing and biofilm inhibitors in gram-negative bacteria.
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- Journal of Environmental Science & Health. Part B. Pesticides, Food Contaminants & Agricultural Wastes, 2008, v. 43, n. 4, p. 281, doi. 10.1080/03601230801941584
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- Article