p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure

Cited by (1,000)

Items 301–400 of 1,000

1. Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
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2. A Comprehensive QSAR Treatment of the Genotoxicity of Heteroaromatic and Aromatic Amines
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3. Effects of triazine herbicides on the physiology of plants
   Edith Ebert, S. W. Dumford, C. J. Van Assche · 1976 · Reviews of Environmental Contamination and Toxicology
4. 3D-QSAR: a current perspective
   Stuart M. Green, Garland R. Marshall · 1995 · Trends in Pharmacological Sciences
5. Predicting carcinogenicity of polycyclic aromatic hydrocarbons
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6. Relationships between carcinogenicity and theoretical reactivity indices in polycyclic aromatic hydrocarbons.
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7. Applications and Limitations of In Silico Models in Drug Discovery
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8. Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review
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9. Structure‐activity relationships in the developmental toxicity of substituted phenols: In vivo effects
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10. A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations
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11. Comparative molecular field analysis (CoMFA)
    K. H. Kim · 1995 · Springer eBooks
12. Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
    Ramon Carb�, Emili Besal�, Ll. Amat · 1995 · Journal of Mathematical Chemistry
13. Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method
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14. Prediction of bioconcentration factor using genetic algorithm and artificial neural network
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15. Polycyclic aromatic compounds: Extraction and determination in food
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16. Chemical Structure of Compounds and Their Sweet and Bitter Taste
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17. Quantitative structure-activity relationships for polycyclic aromatic hydrocarbons: Correlation between molecular connectivity, physico-chemical properties, bioconcentration and toxicity in Daphnia pulex
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18. Relationship between Lipophilic Character and Anesthetic Activity
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19. Fluorous Soluble Cyanine Dyes for Visualizing Perfluorocarbons in Living Systems
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20. History of Quantitative Structure‐Activity Relationships
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21. Quantitative Structure−Activity Relationship Studies Using Gaussian Processes
    Frank R. Burden · 2001 · Journal of Chemical Information and Computer Sciences
22. QSPR Studies on Aqueous Solubilities of Drug-Like Compounds
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23. Synthesis, antimicrobial evaluation and QSAR studies of p-coumaric acid derivatives
    Anurag Khatkar, Arun Nanda, Pradeep Kumar, Balasubramanian Narasimhan · 2014 · Arabian Journal of Chemistry
24. Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR
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25. Deep Learning-driven research for drug discovery: Tackling Malaria
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26. QSAR by LFER model of HIV protease inhibitor mannitol derivatives using FA-MLR, PCRA, and PLS techniques
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27. Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models
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28. Structure-based design of substituted hexafluoroisopropanol-arylsulfonamides as modulators of RORc
    Benjamin P. Fauber, Gladys de Leon Boenig, Brenda Burton, Céline Eidenschenk, Christine Everett, Alberto Gobbi, S.G. Hymowitz, Adam R. Johnson, Marya B. Liimatta, Peter M. Lockey et al. · 2013 · Bioorganic & Medicinal Chemistry Letters
29. The Characterisation of (Quantitative) Structure-Activity Relationships: Preliminary Guidance
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30. Binding affinity of nonsteroidal ecdysone agonists against the ecdysone receptor complex determines the strength of their molting hormonal activity
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31. Prediction of Octanol−Water Partition Coefficients Using a Group Contribution Solvation Model
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32. The Role of Hydrophobic Bonding in the Binding of Organic Compounds by Bovine Hemoglobin*
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33. The structure-activity relationship in amides inhibiting photosynthesis
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34. 3D QSAR: Current State, Scope, and Limitations
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35. Quantitative Structure–Activity/Property Relationships: The Ubiquitous Links between Cause and Effect
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36. New QSAR Methods Applied to Structure−Activity Mapping and Combinatorial Chemistry
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37. Frontier orbital energies, hydrophobicity and steric factors as physical qsar descriptors of molecular mutagenicity. A review with a case study: MX compounds
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38. Quantitative retention–structure and retention–activity relationships of barbiturates by micellar liquid chromatography
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39. Robust QSAR Models from Novel Descriptors and Bayesian Regularised Neural Networks
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40. Advances in immobilized artificial membrane (IAM) chromatography for novel drug discovery
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41. Discovery of an Orally Bioavailable Inhibitor of Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation
    Jared T. Hammill, Deepak Bhasin, Daniel C. Scott, Jaeki Min, Yizhe Chen, Yan Lü, Lei Yang, Ho Shin Kim, Michele Connelly, Courtney Vowell Hammill et al. · 2018 · Journal of Medicinal Chemistry
42. Improved passive oral drug delivery via prodrugs
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43. Competitive binding to the cytosolic 2,3,7,8-tetrachlorodibenzo-p-dioxin receptor
    Stelvio M. Bandiera, Thomas W. Sawyer, Mary Anne Campbell · 1983 · Biochemical Pharmacology
44. Transport of alkyl Homologs Across Synthetic and Biological Membranes: A new Model for Chain Length-Activity Relationships
    Samuel H. Yalkowsky, G.L. Flynn · 1973 · Journal of Pharmaceutical Sciences
45. Equivariant Graph Neural Networks for Toxicity Prediction
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46. Weka Machine Learning for Predicting the Phospholipidosis Inducing Potential
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47. Investigating biological activity spectrum for novel quinoline analogues 2: Hydroxyquinolinecarboxamides with photosynthesis-inhibiting activity
    Robert Musioł, Dominik Tabak, Halina Niedbala, Barbara Podeszwa, Josef Jampílek, Katarína Kráľová, Jiřı́ Dohnal, Jacek Finster, Agnieszka Mencel, Jarosław Polański · 2008 · Bioorganic & Medicinal Chemistry
48. The Utility of Structure–Activity Relationship (SAR) Models for Prediction and Covariate Selection in Developmental Toxicity: Comparative Analysis of Logistic Regression and Decision Tree Models
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49. Synthesis, antimicrobial, anticancer, antiviral evaluation and QSAR studies of 4-(1-aryl-2-oxo-1,2-dihydro-indol-3-ylideneamino)-N-substituted benzene sulfonamides
    Mahesh C. Kumar, Kalavathy Ramasamy, Vasudevan Mani, Rakesh K. Mishra, Abu Bakar Abdul Majeed, Erik De Clercq, Balasubramanian Narasimhan · 2012 · Arabian Journal of Chemistry
50. A Computational Approach to Botanical Drug Design by Modeling Quantitative Composition–activity Relationship
    Yì Wáng, Xuewei Wang, Yiyu Cheng · 2006 · Chemical Biology & Drug Design
51. Quantum topological molecular similarity. Part 5. Further development with an application to the toxicity of polychlorinated dibenzo-p-dioxinsThe IUPAC name for dibenzo-p-dioxin is dibenzo[b,e][1,4]dioxin.(PCDDs)
    Paul L. A. Popelier, U. A. Chaudry, P. J. Smith · 2002 · Journal of the Chemical Society Perkin Transactions 2
52. Functional group contributions to the partitioning of phenols between liposomes and water
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53. Investigations on the structure-activity relationships of verapamil
    Raimund Mannhold, Rudolf W. Steiner, Wolfgang Haas · 1978 · Naunyn-Schmiedeberg s Archives of Pharmacology
54. Successes of Computer‐Assisted Molecular Design
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55. Multi-objective optimization methods in novel drug design
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56. Toxicophore exploration as a screening technology for drug design and discovery: techniques, scope and limitations
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57. The Effect of Ligand Lipophilicity on the Nanoparticle Encapsulation of Pt(IV) Prodrugs
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58. QSAR study of the toxicity of nitrobenzene derivatives towards Daphnia magna, Chlorella pyrenoidosa and Photobacterium phosphoreum
    J.W. Deneer, Kees van Leeuwen, Willem Seinen · 1989 · Aquatic Toxicology
59. Chemoinformatics: a history
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60. Direct calculation of 1-octanol–water partition coefficients from adaptive biasing force molecular dynamics simulations
    Navendu Bhatnagar, Ganesh Kamath, Issac Chelst · 2012 · The Journal of Chemical Physics
61. Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism prediction
    Haiyan Li, Jin Sun, Xiaowen Fan · 2008 · Journal of Computer-Aided Molecular Design
62. Partition Coefficient and Water Solubility in Environmental Chemistry
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63. Quantitative Structure–Activity Relationships in Drug Design
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64. HQSAR: A New, Highly Predictive QSAR Technique
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65. The physicochemical approach to drug design and discovery (QSAR)
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66. Synthesis, antimicrobial, anticancer evaluation and QSAR studies of 6-methyl-4-[1-(2-substituted-phenylamino-acetyl)-1H-indol-3-yl]-2-oxo/thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl esters
    Sandeep Kumar Sharma, Pradeep Kumar, Balasubramanian Narasimhan, Kalavathy Ramasamy, Vasudevan Mani, Rakesh K. Mishra, Abu Bakar Abdul Majeed · 2011 · European Journal of Medicinal Chemistry
67. Inhibition of [] binding by ecdysone agonists in the intact Kc cell line
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68. Lipophilicity of some GABAergic phenols and related compounds determined by HPLC and partition coefficients in different systems
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69. Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
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70. Design, synthesis, biological evaluation, and docking study of novel dual-acting thiazole-pyridiniums inhibiting acetylcholinesterase and β-amyloid aggregation for Alzheimer’s disease
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71. KEY, LOCK, and LOCKSMITH: Complementary hydropathic map predictions of drug structure from a known receptor-receptor structure from known drugs
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72. A quantitative structure?antifungal activity relationship study of oxygenated aromatic essential oil compounds using data structuring and PLS regression analysis
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73. MolE: a foundation model for molecular graphs using disentangled attention
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74. Synthesis, antibacterial evaluation and QSAR studies of 7-[4-(5-aryl-1,3,4-oxadiazole-2-yl)piperazinyl] quinolone derivatives
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75. Electrochemical Sensing and Assessment of Parabens in Hydro- Alcoholic Solutions and Water Using a Boron-Doped Diamond Electrode
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76. QSAR models for 2-amino-6-arylsulfonylbenzonitriles and congeners HIV-1 reverse transcriptase inhibitors based on linear and nonlinear regression methods
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77. Prediction of octanol-air partition coefficients for polychlorinated biphenyls (PCBs) using 3D-QSAR models
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78. Neural Networks in Building QSAR Models
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79. www.3d-qsar.com: a web portal that brings 3-D QSAR to all electronic devices—the Py-CoMFA web application as tool to build models from pre-aligned datasets
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80. Assessment of the Eye Irritating Properties of Chemicals by Applying Alternatives to the Draize Rabbit Eye Test: The Use of QSARs and In Vitro Tests for the Classification of Eye Irritation
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81. Simple Quantum Chemical Parameters as an Alternative to the Hammett Sigma Constants in QSAR Studies
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82. The structure-activity relationship of skin carcinogenicity of aromatic hydrocarbons and heterocycles
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83. Deactivated hydrocarbonaceous silica and immobilized artificial membrane stationary phases in high-performance liquid chromatographic determination of hydrophobicities of organic bases: relationship to log P and CLOGP
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84. Reversed-phase high-performance liquid chromatography
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85. Inverse quantum chemistry: Concepts and strategies for rational compound design
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86. Solid phase extraction of magnetic carbon doped Fe3O4 nanoparticles
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87. Improved structure–property relationship models for prediction of critical properties
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88. Use of13C NMR Chemical Shift as QSAR/QSPR Descriptor
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89. Analysis of the Applicability and Use of Lipinski`s Rule for Central Nervous System Drugs
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90. Modelling methods and cross-validation variants in QSAR: a multi-level analysis$
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91. 30-Modelling and Prediction by WHIM Descriptors. Part 8. Toxicity and Physico-chemical Properties of Environmental Priority Chemicals by 2D-TI and 3D-WHIM Descriptors
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92. Chromatography and capillary electrophoresis in modelling the basic processes of drug action
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93. Validation and long-term assessment of an approach for the high throughput determination of lipophilicity (logPOW) values using multiplexed, absorbance-based capillary electrophoresis
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94. Mechanism of separation on cholesterol–silica stationary phase for high-performance liquid chromatography as revealed by analysis of quantitative structure–retention relationships
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95. A quantitative structure-activity relationship for the acute toxicity of some epoxy compounds to the guppy
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96. Development of quantitative structure-pharmacokinetic relationships.
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97. Hydrophobicity of Di‐ and Tripeptides Having Unionizable Side Chains and Correlation with Substituent and Structural Parameters
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98. Aqueous chlorination and ozonation studies I. Structure-toxicity correlations of phenolic compounds to Daphnia magna
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99. Computational chemistry approach for the early detection of drug‐induced idiosyncratic liver toxicity
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100. Toxicity of Methyl- and Halogen-Substituted Alcohols in Tissue Culture Relative to Structure–Activity Models and Acute Toxicity in Mice
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