CrossRef enabled

PAC Archives

Archive →

Pure Appl. Chem., 1997, Vol. 69, No. 2, pp. 245-248

QSPR as a means of predicting and understanding chemical and physical properties in terms of structure

A. R. Katritzky, Mati Karelson and V. S. Lobanov

CrossRef Cited-by theme picture

CrossRef Cited-by Linking

  • Petric Mihaela, Crisan Luminita, Crisan Manuela, Micle Andreea, Maranescu Bianca, Ilia Gheorghe: Synthesis and QSRR Study for a Series of Phosphoramidic Acid Derivatives. Heteroatom Chem. 2013, 24, 138. <>
  • Zielinski François, Tognetti Vincent, Joubert Laurent: A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives. J Mol Model 2013, 19, 4049. <>
  • Malwade Chandrakant R., Qu Haiyan, Rong Ben-Guang, Christensen Lars P.: Conceptual Process Synthesis for Recovery of Natural Products from Plants: A Case Study of Artemisinin from Artemisia annua. Ind. Eng. Chem. Res. 2013, 52, 7157. <>
  • Teixeira Ana L, Leal João P, Falcao Andre O: Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons. J Cheminf 2013, 5, 9. <>
  • ��berg Tomas, Iqbal M. Sarfraz, Liang Hongwu, Qiu Jing, Li Li, Li Wei, Zhou Zhiqiang, Liu Fengmao, Qiu Lihong: The chemical and environmental property space of REACH chemicals. Chemosphere 2012, 87, 975. <>
  • Guendouzi Abdelkrim, Mekelleche Sidi Mohamed: Prediction of the melting points of fatty acids from computed molecular descriptors: A quantitative structure–property relationship study. J Chem Phys Lipids 2012, 165, 1. <>
  • Hall L. Mark, Hall Lowell H., Kertesz Tzipporah M., Hill Dennis W., Sharp Thomas R., Oblak Edward Z., Dong Ying W., Wishart David S., Chen Ming-Hui, Grant David F.: Development of Ecom50 and Retention Index Models for Nontargeted Metabolomics: Identification of 1,3-Dicyclohexylurea in Human Serum by HPLC/Mass Spectrometry. J. Chem. Inf. Model. 2012, 52, 1222. <>
  • Fatemi Mohammad H., Dorostkar Fereshte, Ghorbannezhad Zahra: In silico prediction of free-radical chain transfer constants for some organic agents in styrene polymerization. Monatsh Chem 2011, 142, 1061. <>
  • Zhang Hui, Li Wei, Xie Yang, Wang Wen-Jing, Li Lin-Li, Yang Sheng-Yong: Rapid and accurate assessment of seizure liability of drugs by using an optimal support vector machine method. Toxicology in Vitro 2011, 25, 1848. <>
  • Kirilin Alexey, Sahin Serap, Mäki-Arvela Päivi, Wärnå Johan, Salmi Tapio, Murzin Dmitry Yu.: Kinetics and modeling of (R,S)-1-phenylethanol acylation over lipase. Int J Chem Kinet 2010, 42, 629. <>
  • Rupp Matthias, Körner Robert, Tetko Igor V.: Estimation of Acid Dissociation Constants Using Graph Kernels. Mol Inf 2010, 29, 731. <>
  • Fayet G., Rotureau P., Joubert L., Adamo C.: Predicting explosibility properties of chemicals from quantitative structure-property relationships. Proc Safety Prog 2010, 29, 359. <>
  • Fayet Guillaume, Rotureau Patricia, Joubert Laurent, Adamo Carlo: QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors. J Mol Model 2010, 16, 805. <>
  • Golmohammadi Hassan, Dashtbozorgi Zahra: Quantitative structure–property relationship studies of gas-to-wet butyl acetate partition coefficient of some organic compounds using genetic algorithm and artificial neural network. Struct Chem 2010, 21, 1241. <>
  • Fayet Guillaume, Jacquemin Denis, Wathelet Valérie, Perpète Eric A., Rotureau Patricia, Adamo Carlo: Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes. Mol Graph Model 2010, 28, 465. <>
  • Fatemi Mohammad Hossein, Malekzadeh Hanieh: Prediction of Log(IGC50)−1 for Benzene Derivatives to Ciliate Tetrahymena pyriformis from Their Molecular Descriptors. Bull Chem Soc Jpn 2010, 83, 233. <>
  • Luan Feng, Wang Xinghu, Liu Huitao, Gao Yuan, Guo Yun, Xie Zhaoyang, Zhang Xiaoyun: Studies on the quantitative relationship between the olfactory thresholds of pyrazine derivatives and their molecular structures. Flavour Fragr J 2009, 24, 62. <>
  • Fatemi Mohammad H., Malekzadeh Hanieh, Shamseddin Hoda: Prediction of supercritical fluid chromatographic retention factors at different percents of organic modifiers in mobile phase. J Sep Science 2009, 32, 653. <>
  • Amalin Prince A., Agrawal V. P.: Structural modelling and integrative analysis of microelectromechanical systems product using graph theoretic approach. Microsyst Technol 2009, 15, 1083. <>
  • Rotureau Patricia, Adamo Carlo, Fayet Guillaume, Joubert Laurent: On the use of descriptors arising from the conceptual density functional theory for the prediction of chemicals explosibility. chem phys letts 2009, 467, 407. <>
  • Katritzky Alan R., Slavov Svetoslav H., Stoyanova-Slavova Iva S., Kahn Iiris, Karelson Mati: Quantitative Structure–Activity Relationship (QSAR) Modeling of EC50 of Aquatic Toxicities for Daphnia magna. Journal of Toxicology and Environmental Health, Part A 2009, 72, 1181. <>
  • Katritzky Alan R., Slavov Svetoslav H., Dobchev Dimitar A., Karelson Mati: QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds. biorg med chem 2008, 16, 7055. <>
  • Li Z.R., Han L.Y., Xue Y., Yap C.W., Li H., Jiang L., Chen Y.Z.: MODEL—molecular descriptor lab: A web-based server for computing structural and physicochemical features of compounds. Biotechnol Bioeng 2007, 97, 389. <>
  • Li H., Yap C.W., Ung C.Y., Xue Y., Li Z.R., Han L.Y., Lin H.H., Chen Y.Z.: Machine learning approaches for predicting compounds that interact with therapeutic and ADMET related proteins. J. Pharm. Sci. 2007, 96, 2838. <>
  • Katritzky Alan R., Slavov Svetoslav H., Dobchev Dimitar A., Karelson Mati: Comparison Between 2D and 3D-QSAR Approaches to Correlate Inhibitor Activity for a Series of Indole Amide Hydroxamic Acids. QSAR Comb Sci 2007, 26, 333. <>
  • Katritzky Alan R., Slavov Svetoslav H., Dobchev Dimitar A., Karelson Mati: Rapid QSPR model development technique for prediction of vapor pressure of organic compounds. Comput Chem Engrg 2007, 31, 1123. <>
  • Tehrany Elmira Arab, Mouawad Charbel, Desobry Stéphane: Determination of partition coefficient of migrants in food simulants by the PRV method. Food Chem 2007, 105, 1571. <>
  • Fatemi M.H., Karimian F.: Prediction of micelle–water partition coefficient from the theoretical derived molecular descriptors. Journal of Colloid and Interface Science 2007, 314, 665. <>
  • Prediction Partial Molar Heat Capacity at Infinite Dilution for Aqueous Solutions of Various Polar Aromatic Compounds over a Wide Range of Conditions Using Artificial Neural Networks. Bulletin of the Korean Chemical Society 2007, 28, 1477. <>
  • Fatemi M.H.: Prediction of ozone tropospheric degradation rate constant of organic compounds by using artificial neural networks. Analytica Chimica Acta 2006, 556, 355. <>
  • Katritzky Alan R., Kuanar Minati, Dobchev Dimitar A., Vanhoecke Barbara W.A., Karelson Mati, Parmar Virinder S., Stevens Christian V., Bracke Marc E.: QSAR modeling of anti-invasive activity of organic compounds using structural descriptors. biorg med chem 2006, 14, 6933. <>
  • Katritzky Alan R., Dobchev Dimitar A., Tulp Indrek, Karelson Mati, Carlson David A.: QSAR study of mosquito repellents using Codessa Pro. Biorg Med Chem Lett 2006, 16, 2306. <>
  • Li H., Yap C. W., Xue Y., Li Z. R., Ung C. Y., Han L. Y., Chen Y. Z.: Statistical learning approach for predicting specific pharmacodynamic, pharmacokinetic, or toxicological properties of pharmaceutical agents. Drug Dev Res 2005, 66, 245. <>
  • Katritzky Alan R., Dobchev Dimitar A., Fara Dan C., Karelson Mati: QSAR studies on 1-phenylbenzimidazoles as inhibitors of the platelet-derived growth factor. biorg med chem 2005, 13, 6598. <>
  • Prediction Acidity Constant of Various Benzoic Acids and Phenols in Water Using Linear and Nonlinear QSPR Models. Bulletin of the Korean Chemical Society 2005, 26, 2007. <>
  • Linear Correlation Equation for Retention Factor of Nucleic Acid Using QSPR. Bulletin of the Korean Chemical Society 2005, 26, 629. <>
  • Rybolt Thomas R, Janeksela Vanessa E, Hooper Dana N, Thomas Howard E, Carrington Nathan A, Williamson Eric J: Predicting second gas–solid virial coefficients using calculated molecular properties on various carbon surfaces. Journal of Colloid and Interface Science 2004, 272, 35. <>
  • Tehrany Elmira Arab, Fournier Frantz, Desobry Stéphane: Simple method to calculate octanol–water partition coefficient of organic compounds. Food Engineering 2004, 64, 315. <>
  • Tehrany * E. A., Desobry S.: Partition coefficients in food/packaging systems: a review. Food Additives and Contaminants 2004, 21, 1186. <>
  • Marino Damián J.G, Peruzzo Pablo J, Krenkel Germán, Castro Eduardo A: QSPR modeling of heat of formation and heat of vaporization of aliphatic ketones by means of electrotopological indices. chem phys letts 2003, 369, 325. <>
  • Öberg Tomas G.: Prediction of vapour pressures for halogenated diphenyl ether congeners from molecular descriptors. Env Sci Poll Res Int 2002, 9, 405. <>
  • Garg Ashish, Bhat Krishna L., Bock Charles W.: Mutagenicity of aminoazobenzene dyes and related structures: a QSAR/QPAR investigation. J Dye Pig 2002, 55, 35. <>
  • Delgado Eduardo J.: Predicting aqueous solubility of chlorinated hydrocarbons from molecular structure. Fluid Phase Equilb 2002, 199, 101. <>
  • Delgado Eduardo J., Matamala Adelio, Alderete Joel B.: Predicting Gas Chromatographic Retention Time of Polychlorinated Dibenzo-p-Dioxins from Molecular Structure. Zeitschrift f�r Physikalische Chemie 2002, 216, 451. <>
  • Rybolt Thomas R., Hooper Dana N., Stensby Jessica B., Thomas Howard E., Baker Mitchell L.: Molar Refractivity and Connectivity Index Correlations for Henry's Law Virial Coefficients of Odorous Sulfur Compounds on Carbon and for Gas-Chromatographic Retention Indices. Journal of Colloid and Interface Science 2001, 234, 168. <>
  • Bhat Krishna L., Garg Ashish, Trachtman Mendel, Bock Charles W.: Metabolites of monomethoxy-4-aminoazobenzene dyes: a computational study. J Dye Pig 2001, 50, 133. <>
  • Katritzky Alan R., Chen Ke, Wang Yilin, Karelson Mati, Lucic Bono, Trinajstic Nenad, Suzuki Takahiro, Schüürmann Gerrit: Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship. J Phys Org Chem 2000, 13, 80. <<80::AID-POC179>3.0.CO;2-8>
  • Karelson M., Sild S., Maran U.: Non-Linear QSAR Treatment of Genotoxicity. Molec Sim 2000, 24, 229. <>
  • Plavšić Dejan: On the definition and calculation of the molecular descriptor R′/R. chem phys letts 1999, 304, 111. <>