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

Cited by (1,000)

Items 401–500 of 1,000

1. Data-driven catalyst optimization for stereodivergent asymmetric synthesis by iridium/boron hybrid catalysis
   Hongyu Chen, Shigeru Yamaguchi, Yuya Morita, Hiroyasu Nakao, Xiangning Zhai, Y. Shimizu, Harunobu Mitsunuma, Motomu Kanai · 2021 · Cell Reports Physical Science
2. Structure-toxicity relationship of monoketones
   Hideji Tanii, Tsuji Hitomi, Kazuo Hashimoto · 1986 · Toxicology Letters
3. Physicochemical and Biological Data for the Development of Predictive Organophosphorus Pesticide QSARs and PBPK/PD Models for Human Risk Assessment
   James B. Knaak, Curt C. Dary, Fred W. Power, Carol B. Thompson, Jerry N. Blancato · 2004 · Critical Reviews in Toxicology
4. Chemometric modeling, docking and in silico design of triazolopyrimidine-based dihydroorotate dehydrogenase inhibitors as antimalarials
   Probir Kumar Ojha, Kunal Roy · 2010 · European Journal of Medicinal Chemistry
5. Novel photosensitisers derived from pyropheophorbide-a: uptake by cells and photodynamic efficiency in vitro
   Ioanna Stamati, Marina K. Kuimova, Mattia Lion · 2010 · Photochemical & Photobiological Sciences
6. Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure–Activity Relationship Models
   Vinícius M. Alves, Alexander Golbraikh, Stephen J. Capuzzi, Kammy Liu, Wai In Lam, Daniel Korn, Diane Pozefsky, Carolina Horta Andrade, Eugene N. Muratov, Alexander Tropsha · 2018 · Journal of Chemical Information and Modeling
7. Estimation of the Liquid Viscosity of Organic Compounds with a Quantitative Structure−Property Model
   Ovidiu Ivanciuc, Teodora Ivanciuc, Petru Filip · 1999 · Journal of Chemical Information and Computer Sciences
8. Selection of Corrosion Inhibitors for Use in Sour Media
   V. S. Sastri, Jayarama R. Perumareddi · 1994 · CORROSION
9. The microcomputer OASIS system for predicting the biological activity of chemical compounds
   Ovanes G. Mekenyan, Stoyan H. Karabunarliev, Danail Bonchev · 1990 · Computers & Chemistry
10. Distribution coefficient, a convenient term for the relation of predictable physico-chemical properties to metabolic processes
    Carol N. Manners, David W. Payling, Dennis A. Smith · 1988 · Xenobiotica
11. Determination of the thermodynamics of the methyl group in solutions of drug molecules
    S.S. Davis · 1973 · Journal of Pharmacy and Pharmacology
12. Synthesis, inhibitory activities, and QSAR study of xanthone derivatives as α-glucosidase inhibitors
    Yan Liu, Zhuofeng Ke, Jian‐Fang Cui, Wen‐Hua Chen, Lin Ma, Bo Wang · 2008 · Bioorganic & Medicinal Chemistry
13. Purification and differential biological effects of ginger-derived substances on normal and tumor cell lines
    James Almada da Silva, Amanda Blanque Becceneri, Hêmily Sanches Mutti · 2012 · Journal of Chromatography B
14. Toxicity on the luminescent bacterium Vibrio fischeri (Beijerinck). I: QSAR equation for narcotics and polar narcotics
    Marco Vighi, Sonia Migliorati, Gianna Serafina Monti · 2008 · Ecotoxicology and Environmental Safety
15. Quantitative structure‐activity analysis of larvicidal 1‐(substituted benzoyl)‐2‐benzoyl‐1‐tert‐butylhydrazines against Chilo suppressalis
    Nobuhiro Oikawa, Yoshiaki Nakagawa, Keiichiro Nishimura, Tamio Ueno, Toshio Fujita · 1994 · Pesticide Science
16. Structure-activity relationships of chemical mutagens and carcinogens.
    Corwin H. Hansch · 1991 · Science of the Total Environment
17. Mutagenicities of styrene oxide derivatives on bacterial test systems: Relationship between mutagenic potencies and chemical reactivity
    Katsura Sugiura, Miki Goto · 1981 · Chemico-Biological Interactions
18. Activities of thyroid hormones and related compounds in an in vitro thymocyte assay.
    Ira D. Goldfine, George J. Smith, CYRENA G. SIMONS · 1976 · Journal of Biological Chemistry
19. Recent advances from computer-aided drug design to artificial intelligence drug design
    Keran Wang, Yanwen Huang, Yan Wang, Qidong You, Lei Wang · 2024 · RSC Medicinal Chemistry
20. Beyond Implications and Applications: the Story of ‘Safety by Design’
    Christopher Kelty · 2009 · NanoEthics
21. Quantitative Structure–Activity Relationship Machine Learning Models and their Applications for Identifying Viral 3CLpro- and RdRp-Targeting Compounds as Potential Therapeutics for COVID-19 and Related Viral Infections
    Julian M. Ivanov, Dmitrii A. Polshakov, Junko Kato-Weinstein, Qiongqiong Angela Zhou, Yingzhu Li, Roger Granet, Linda V. Garner, Yi Deng, Cynthia Liu, Dana Albaiu et al. · 2020 · ACS Omega
22. Structure‐activity relationships of cytokinins
    Satoshi Matsubara · 1990 · Critical Reviews in Plant Sciences
23. Design, synthesis, antibacterial, and QSAR studies of myristic acid derivatives
    Balasubramanian Narasimhan, Vishnukant K. Mourya, Avinash Shridhar Dhake · 2006 · Bioorganic & Medicinal Chemistry Letters
24. Fast Determination of Lipophilicity by HPLC
    Linda Ayouni-Derouiche, G. Cazorla, D. Chaillou, Bernard Herbreteau, Serge L. Rudaz, Pierre Lantéri, Pierre‐Alain Carrupt · 2005 · Chromatographia
25. Prodrug strategies to enhance the intestinal absorption of peptides
    Sanjeev Gangwar, Giovanni M. Pauletti, Binghe Wang, Teruna J. Siahaan, Valentino J. Stella, Ronald T. Borchardt · 1997 · Drug Discovery Today
26. Hydrophobic and ionic interactions of phenothiazine derivatives with bovine serum albumin
    Josef Krieglstein, Wolfgang Meiler, J. Staab · 1972 · Biochemical Pharmacology
27. Machine-learning-based similarity meets traditional QSAR: “q-RASAR” for the enhancement of the external predictivity and detection of prediction confidence outliers in an hERG toxicity dataset
    Arkaprava Banerjee, Kunal Roy · 2023 · Chemometrics and Intelligent Laboratory Systems
28. Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship
    Pooja Sharma, Prabhat Ranjan, Tanmoy Chakraborty · 2024 · Molecular Physics
29. Determination of log Kow Values for Four Drugs
    Mark F. Harris, Jennifer L. Logan · 2014 · Journal of Chemical Education
30. Molecular engineering approach in the selection of catalytic strategies for upgrading of biofuels
    Daniel E. Resasco, Steven P. Crossley · 2009 · AIChE Journal
31. 4-Thiazolidinone derivatives: synthesis, antimicrobial, anticancer evaluation and QSAR studies
    Aakash Deep, Balasubrmanian Narasimhan, Siong Meng Lim, Kalavathy Ramasamy, Rakesh K. Mishra, Vasudevan Mani · 2016 · RSC Advances
32. Drug Research Meets Network Science: Where Are We?
    Maurizio Recanatini, Chiara Cabrelle · 2020 · Journal of Medicinal Chemistry
33. Synthesis, antimycobacterial, antiviral, antimicrobial activities, and QSAR studies of isonicotinic acid-1-(substituted phenyl)-ethylidene/cycloheptylidene hydrazides
    Vikramjeet Judge, Balasubramanian Narasimhan, Munish Ahuja, Dharmarajan Sriram, Perumal Yogeeswari, Erik De Clercq, Christophe C. Pannecouque, Jan M. Balzarini · 2011 · Medicinal Chemistry Research
34. Rapid estimation of octanol–water partition coefficients using synthesized vesicles in electrokinetic chromatography
    Wendy L. Klotz, Mark R. Schure, Joe Preston Foley · 2002 · Journal of Chromatography A
35. Using solubility parameters in cosmetics formulation
    Christopher D. Vaughan · 1985 · Journal of the Society of Cosmetic Chemists
36. Phenytoin: Basic and clinical pharmacology
    Gary L. Jones, Gary H. Wimbish, William E. McIntosh · 1983 · Medicinal Research Reviews
37. An interlaboratory evaluation of the stir-flask method for the determination of octanol-water partition coefficients (log Pow)
    Dave Brooke, I. K. Nielsen, Jack de Bruijn · 1990 · Chemosphere
38. Pattern recognition study of QSAR substituent descriptors
    H. Van De Waterbeemd, Nabil El Tayar, Pierre‐Alain Carrupt · 1989 · Journal of Computer-Aided Molecular Design
39. Increase of organic solvent tolerance by overexpression of manXYZ in Escherichia coli
    Okochi, Mina, Kurimoto, Masaki, Shimizu, Kazunori, Honda, Hiroyuki · 2007 · Applied Microbiology and Biotechnology
40. AI-Integrated QSAR Modeling for Enhanced Drug Discovery: From Classical Approaches to Deep Learning and Structural Insight
    Mahesh Koirala, Lindy Yan, Zoser Mohamed, Mario DiPaola · 2025 · International Journal of Molecular Sciences
41. How Chemical Structure Determines Physical, Chemical, and Technological Properties: An Overview Illustrating the Potential of Quantitative Structure−Property Relationships for Fuels Science
    ALAN ROY KATRITZKY, Dan C. Fara · 2005 · Energy & Fuels
42. Methods for Building QSARs
    James Devillers · 2012 · Methods in molecular biology
43. The Mode of Action of Triazine Herbicides in Plants
    Achim Trebst · 2008 · Elsevier eBooks
44. Development of a general quantum‐chemical descriptor for steric effects: Density functional theory based QSAR study of herbicidal sulfonylurea analogues
    Zhen Xi, Zhihong Yu, Cong‐Wei Niu · 2006 · Journal of Computational Chemistry
45. Online Hydrogen-Deuterium Exchange and a Tandem-Quadrupole Time-of-Flight Mass Spectrometer Coupled with Liquid Chromatography for Metabolite Identification in Drug Metabolism
    A.- E. F. Nassar · 2003 · Journal of Chromatographic Science
46. Synthesis and QSAR studies on 5-[2-(2-methylprop1-enyl)-1H benzimidazol-1yl]-4,6-diphenyl-pyrimidin-2-(5H)-thione derivatives as antibacterial agents
    Pratibha Sharma, Ashok Kumar, Mukesh Chandra Sharma · 2006 · European Journal of Medicinal Chemistry
47. Quantitative Structure–Pharmacokinetic/Pharmacodynamic Relationships of Corticosteroids in Man
    Donald E. Mager, William J. Jusko · 2002 · Journal of Pharmaceutical Sciences
48. Microbial Transformation of Esters of Chlorinated Carboxylic Acids
    Doris Fort Paris, N. Lee Wolfe, W. C. Steen · 1984 · Applied and Environmental Microbiology
49. Generation of carbon monoxide during the microsomal metabolism of methylenedioxyphenyl compounds
    Yu Loh-Sheng, C.F. Wilkinson, Marion W. Anders · 1980 · Biochemical Pharmacology
50. The temperature dependence and thermodynamics of partitioning of phenols in the n-octanol-water system
    James Allen Rogers, A. Wong · 1980 · International Journal of Pharmaceutics
51. Inhibition of malate dehydrogenase by phenols and the influence of ring substituents on their inhibitory effectiveness
    Randolph T. Wedding, Corwin H. Hansch, T. R. Fukuto · 1967 · Archives of Biochemistry and Biophysics
52. Comparison of various non-polar stationary phases used for assessing lipophilicity
    Antoine Bechalany, Thierry Röthlisberger, Nabil El Tayar · 1989 · Journal of Chromatography A
53. Hansch analysis of veratric acid derivatives as antimicrobial agents
    Balasubramanian Narasimhan, Sucheta Ohlan, Ruchita Ohlan, Vikramjeet Judge, Rakesh Narang · 2008 · European Journal of Medicinal Chemistry
54. Insights on Cytochrome P450 Enzymes and Inhibitors Obtained Through QSAR Studies
    Jayalakshmi Sridhar, Jiawang Liu, Maryam K. Foroozesh · 2012 · Molecules
55. Prediction of the n‐hexane/water and 1‐octanol/water partition coefficients for environmentally relevant compounds using molecular simulation
    Nuno Miguel de Figueiredo Garrido, Ioannis G. Economou, António José Queimada · 2011 · AIChE Journal
56. QSAR Studies on Hydroxamic Acids: A Fascinating Family of Chemicals with a Wide Spectrum of Activities
    Satya P. Gupta · 2015 · Chemical Reviews
57. Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro
    Raí C. Silva, Humberto Fonseca de Freitas, Joaquín M. Campos Rosa · 2021 · International Journal of Molecular Sciences
58. Percutaneous penetration of para-substituted phenols in vitro
    Robert S. Hinz · 1991 · Fundamental and Applied Toxicology
59. In silico Prediction of Human Oral Absorption Based on QSAR Analyses of PAMPA Permeability
    Miki Akamatsu, Masaaki Fujikawa, Kazuya Nakao, Ryo Shimizu · 2009 · Chemistry & Biodiversity
60. Quantitative structure-activity relationships
    Anil Kumar Saxena, Siya Ram · 1979 · Birkhäuser Basel eBooks
61. Metabolexpert: An Expert System for Predicting Metabolism of Substances
    Ferenç Darvas · 1987 · Springer eBooks
62. Rapid determination of logarithmic partition coefficients between n-octanol and water using micellar electrokinetic capillary chromatography
    Joel Tim Smith, Dutt V. Vinjamoori · 1995 · Journal of Chromatography B Biomedical Sciences and Applications
63. Design, synthesis and SAR of a series of 2-substituted 4-amino-quinazoline neuropeptide Y Y5 receptor antagonists
    Heinrich Rueeger, Pascal Rigollier, Yasuchika Yamaguchi et al. · 2000 · Bioorganic & Medicinal Chemistry Letters
64. The EVA spectral descriptor
    David B. Turner · 2000 · European Journal of Medicinal Chemistry
65. Structure-function studies on the ubiquinol oxidation site of the cytochrome bo complex from Escherichia coli using p-benzoquinones and substituted phenols.
    Mariko Sato‐Watanabe, Tatsushi Mogi, Hideto Miyoshi · 1994 · Journal of Biological Chemistry
66. Mutagenicity of quinolines in Salmonella typhimurium TA100. A QSAR study based on hydrophobicity and molecular orbital determinants
    Asim Kumar Debnath, Rosa L. Lopez de Compadre, Corwin H. Hansch · 1992 · Mutation Research/Genetic Toxicology
67. A (Comprehensive) Review of the Application of Quantitative Structure–Activity Relationship (QSAR) in the Prediction of New Compounds with Anti-Breast Cancer Activity
    Boris Vasilev, Mariyana Atanasova · 2025 · Applied Sciences
68. Origin of the OECD Principles for QSAR Validation and Their Role in Changing the QSAR Paradigm Worldwide: An Historical Overview
    Paola Gramatica · 2025 · Journal of Chemometrics
69. Latest advances in molecular topology applications for drug discovery
    Riccardo Zanni, María Gálvez-Llompart, Ramón García‐Domenech, Jorge Gálvez · 2015 · Expert Opinion on Drug Discovery
70. Synthesis, antimicrobial activity and QSAR studies of new 2,3-disubstituted-3,3a,4,5,6,7-hexahydro-2H-indazoles
    Maninder Minu, Ananda Thangadurai, Sharad Ramesh Wakode · 2009 · Bioorganic & Medicinal Chemistry Letters
71. Interpretable, Probability-Based Confidence Metric for Continuous Quantitative Structure–Activity Relationship Models
    Christopher E. Keefer, Gregory W. Kauffman, Rishi Raj Gupta · 2013 · Journal of Chemical Information and Modeling
72. Quantitative structure–activity relationship analysis using deep learning based on a novel molecular image input technique
    Yoshihiro Uesawa · 2018 · Bioorganic & Medicinal Chemistry Letters
73. Data-based review of QSARs for predicting genotoxicity: the state of the art
    Romualdo Benigni, Cecilia Bossa · 2018 · Mutagenesis
74. Molecular docking and 4D-QSAR model of methanone derivatives by electron conformational-genetic algorithm method
    Burak Tüzün, Emin Sarıpınar · 2019 · Journal of the Iranian Chemical Society
75. An empirical and theoretical study on mechanisms of mutagenic activity of hydrazine compounds
    Antti Poso, Atte von Wright, Jukka Gynther · 1995 · Mutation research. Fundamental and molecular mechanisms of mutagenesis
76. Quantitative structure-activity relationships of antifungal N-phenylsuccinimides and N-phenyl-1,2-dimethylcyclopropanedicarboximides
    Chiyozo Takayama, Akira Fujinami · 1979 · Pesticide Biochemistry and Physiology
77. Isolation of a benzene-tolerant bacterium and its hydrocarbon degradation
    Kazuhito Moriya, Koki Horikoshi · 1993 · Journal of Fermentation and Bioengineering
78. Toxicodynamics of Mycotoxins in the Framework of Food Risk Assessment—An In Silico Perspective
    Luca Dellafiora, Chiara Dall’Asta, Gianni Galaverna · 2018 · Toxins
79. Chemists: AI Is Here; Unite To Get the Benefits
    Ed Griffen, Alexander G. Dossetter, Andrew G. Leach · 2020 · Journal of Medicinal Chemistry
80. Hydrophobicity of oligopeptides: a voltammetric study of the transfer of dipeptides facilitated by dibenzo-18-crown-6 at the nitrobenzene/water interface
    Shigeo Sawada, Toshiyuki Osakai · 1999 · Physical Chemistry Chemical Physics
81. Comparative QSAR modeling of CCR5 receptor binding affinity of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas
    J. Thomas Leonard, Kunal Roy · 2006 · Bioorganic & Medicinal Chemistry Letters
82. GA strategy for variable selection in QSAR studies: GAPLS and D-optimal designs for predictive QSAR model
    Kiyoshi Hasegawa, Kimito Funatsu · 1998 · Journal of Molecular Structure THEOCHEM
83. Structure-toxicity relationships of selected nitrogenous heterocyclic compounds II. Dinitrogen molecules
    Terry Wayne Schultz, Mariely Cajina-Quezada · 1982 · Archives of Environmental Contamination and Toxicology
84. Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications
    Ziyi Yang, Shaohua Shi, Li Fu, Aiping Lü, Tingjun Hou, Dongsheng Cao · 2023 · Journal of Medicinal Chemistry
85. Nonlinear Quantitative Structure-Property Relationship Modeling of Skin Permeation Coefficient
    Brian J. Neely, Sundararajan V. Madihally, Robert L. Jr. Robinson · 2009 · Journal of Pharmaceutical Sciences
86. Predicting Fate-Related Physicochemical Properties
    Gerrit Schüürmann, Ralf‐Uwe Ebert, Monika Nendza · 2007 · Springer eBooks
87. Octanol–Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction
    WenJuan Huang, Nikolay Blinov, Andriy Kovalenko · 2015 · The Journal of Physical Chemistry B
88. Cross-talk between 10-gingerol and its anti-cancerous potential: a recent update
    Fang Zhang, Kiran Thakur, Fei Hu, Jian-Guo Zhang, Zhao‐Jun Wei · 2017 · Food & Function
89. Modeling pesticides toxicity to Sheepshead minnow using QSAR
    Yang Lü, Yinghuan Wang, Weiyu Hao, Jing Chang, Yifan Pan, Jianzhong Li, Huili Wang · 2020 · Ecotoxicology and Environmental Safety
90. Data-Driven Molecular Dynamics: A Multifaceted Challenge
    Mattia Bernetti, Martina Bertazzo, Matteo Masetti · 2020 · Pharmaceuticals
91. Design, synthesis, antimicrobial, anticancer evaluation, and QSAR studies of 4-(substituted benzylidene-amino)-1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-ones
    Sumit Sigroha, Balasubramanian Narasimhan, Pradeep Kumar, Anurag Khatkar, Kalavathy Ramasamy, Vasudevan Mani, Rakesh K. Mishra, Abu Bakar Abdul Majeed · 2011 · Medicinal Chemistry Research
92. Quantitative structure-anticonvulsant activity relationships of valproic acid, related carboxylic acids and tetrazoles
    F. S. Abbott, Andrew Acheampong · 1988 · Neuropharmacology
93. Effect of n-octanol in the mobile phase on lipophilicity determination by reversed-phase high-performance liquid chromatography on a modified silica column
    Deborah Benhaim, Eli Grushka · 2008 · Journal of Chromatography A
94. Reversed-phase liquid chromatography
    Bohuslav Rittich, H Dubský · 1981 · Journal of Chromatography A
95. Multivariate Data Analysis of Chemical and Biological Data
    Rainer Franke, Andreas Gruska, James Devillers, Daniel Chessel, William J. Dunn, Svante Wold, Paul J Lewi, Martyn Glenn Ford, David William Salt, H. Van De Waterbeemd et al. · 1995 · Methods and principles in medicinal chemistry
96. The Electron‐Topological Approach to the QSAR Problem
    Isaac B. Bersuker, А. С. Димогло · 1991 · Reviews in computational chemistry
97. Fungicidal activity and chemical constitution
    Derek R. Clifford, Allan C. Deacon, Margaret E. Holgate · 1969 · Annals of Applied Biology
98. Quantitative structure activity relationships studies of non-steroidal anti-inflammatory drugs: A review
    Sahaya Nadar, Bharat V. Dhokchawle, Savita J. Tauro · 2016 · Arabian Journal of Chemistry
99. Estimation of Random Accuracy and its Use in Validation of Predictive Quality of Classification Models within Predictive Challenges
    Bono Lučić, Jadranko Batista, Viktor Bojović, Mario Lovrić, Ana Sović Kržić, Drago Bešlo, Damir Nadramija, Dražen Vikić‐Topić · 2019 · Croatica Chemica Acta
100. Quantitative Structure–Activity Relationship (QSAR) Modeling of EC 50 of Aquatic Toxicities for Daphnia magna
     ALAN ROY KATRITZKY, Svetoslav H. Slavov, Iva S. Stoyanova-Slavova, Iiris Kahn, Mati M. Karelson · 2009 · Journal of Toxicology and Environmental Health