Alan R. Katritzky

Alan R. Katritzky, C. Dennis Hall, Bahaa El-Dien M. El-Gendy, Bogdan Draghici: Tautomerism in drug discovery. Journal of Computer-Aided Molecular Design 24(6-7): 475-484 (2010)

Alan R. Katritzky, Liliana M. Pacureanu, Svetoslav H. Slavov, Dimitar A. Dobchev, Dinesh O. Shah, Mati Karelson: QSPR study of the first and second critical micelle concentrations of cationic surfactants. Computers & Chemical Engineering 33(1): 321-332 (2009)

Alan R. Katritzky, Svetoslav H. Slavov, Dimitar A. Dobchev, Mati Karelson: Rapid QSPR model development technique for prediction of vapor pressure of organic compounds. Computers & Chemical Engineering 31(9): 1123-1130 (2007)

Alan R. Katritzky, Ritu Jain, Andre Lomaka, Ruslan Petrukhin, Mati Karelson, Ann E. Visser, Robin D. Rogers: Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program [J. Chem. Inf. Comput. Sci. 42, 225-231 (2002)]. Journal of Chemical Information and Modeling 45(2): 533-534 (2005)

Alan R. Katritzky, Indrek Tulp, Dan C. Fara, Antonino Lauria, Uko Maran, William E. Acree Jr.: A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents. Journal of Chemical Information and Modeling 45(4): 913-923 (2005)

Alan R. Katritzky, Kaido Tämm, Minati Kuanar, Dan C. Fara, Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers: Aqueous Biphasic Systems. Partitioning of Organic Molecules: A QSPR Treatment. Journal of Chemical Information and Modeling 44(1): 136-142 (2004)

Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov'ev, Alexandre Varnek: Quantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energies. Journal of Chemical Information and Modeling 44(2): 529-541 (2004)

Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky: Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds. Journal of Chemical Information and Modeling 44(3): 1042-1055 (2004)

Alexandre Varnek, Denis Fourches, Vitaly P. Solov'ev, Vladimir E. Baulin, Alexander N. Turanov, Vasili K. Karandashev, Dan C. Fara, Alan R. Katritzky: "In Silico" Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests. Journal of Chemical Information and Modeling 44(4): 1365-1382 (2004)

Alan R. Katritzky, Alexander A. Oliferenko, Polina V. Oliferenko, Ruslan Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka, William E. Acree Jr.: A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents. Journal of Chemical Information and Computer Sciences 43(6): 1794-1805 (2003)

Alan R. Katritzky, Alexander A. Oliferenko, Polina V. Oliferenko, Ruslan Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka, William E. Acree Jr.: A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents. Journal of Chemical Information and Computer Sciences 43(6): 1806-1814 (2003)

Alan R. Katritzky, Andre Lomaka, Ruslan Petrukhin, Ritu Jain, Mati Karelson, Ann E. Visser, Robin D. Rogers: QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids. Journal of Chemical Information and Computer Sciences 42(1): 71-74 (2002)

Alan R. Katritzky, Ritu Jain, Andre Lomaka, Ruslan Petrukhin, Mati Karelson, Ann E. Visser, Robin D. Rogers: Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program. Journal of Chemical Information and Computer Sciences 42(2): 225-231 (2002)

William L. Fitch, Malcolm McGregor, Alan R. Katritzky, Andre Lomaka, Ruslan Petrukhin, Mati Karelson: Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure-Property Relationships. Journal of Chemical Information and Computer Sciences 42(4): 830-840 (2002)

Alan R. Katritzky, Ruslan Petrukhin, Douglas B. Tatham, Sergey Denisenko: The Chemical Inventory System of the Center for Heterocyclic Compounds, University of Florida. Journal of Chemical Information and Computer Sciences 42(5): 1281-1282 (2002)

Frederick Ignatz-Hoover, Ruslan Petrukhin, Mati Karelson, Alan R. Katritzky: QSRR Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene. Journal of Chemical Information and Computer Sciences 41(2): 295-299 (2001)

Alan R. Katritzky, Douglas B. Tatham, Uko Maran: Correlation of the Solubilities of Gases and Vapors in Methanol and Ethanol with Their Molecular Structures. Journal of Chemical Information and Computer Sciences 41(2): 358-363 (2001)

Alan R. Katritzky, Subbu Perumal, Ruslan Petrukhin, Erich Kleinpeter: CODESSA-Based Theoretical QSPR Model for Hydantoin HPLC-RT Lipophilicities. Journal of Chemical Information and Computer Sciences 41(3): 569-574 (2001)

Alan R. Katritzky, Ruslan Petrukhin, Douglas B. Tatham, Subhash C. Basak, Emilio Benfenati, Mati Karelson, Uko Maran: Interpretation of Quantitative Structure-Property and -Activity Relationships. Journal of Chemical Information and Computer Sciences 41(3): 679-685 (2001)

Alan R. Katritzky, Douglas B. Tatham, Uko Maran: Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships. Journal of Chemical Information and Computer Sciences 41(5): 1162-1176 (2001)

Alan R. Katritzky, Ruslan Petrukhin, Ritu Jain, Mati Karelson: QSPR Analysis of Flash Points. Journal of Chemical Information and Computer Sciences 41(6): 1521-1530 (2001)

Bono Lui, Nenad Trinajstic, Sulev Sild, Mati Karelson, Alan R. Katritzky: A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatographic Retention Times and Response Factors. Journal of Chemical Information and Computer Sciences 39(3): 610-621 (1999)

Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Sulev Sild, Mati Karelson: QSPR Treatment of Solvent Scales. Journal of Chemical Information and Computer Sciences 39(4): 684-691 (1999)

Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Mati Karelson: A Unified Treatment of Solvent Properties. Journal of Chemical Information and Computer Sciences 39(4): 692-698 (1999)

Alan R. Katritzky, Victor S. Lobanov, Mati Karelson: Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship. Journal of Chemical Information and Computer Sciences 38(1): 28-41 (1998)

Paul D. T. Huibers, Alan R. Katritzky: Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure. Journal of Chemical Information and Computer Sciences 38(2): 283-292 (1998)

Alan R. Katritzky, Lan Mu, Mati Karelson: Relationships of Critical Temperatures to Calculated Molecular Properties. Journal of Chemical Information and Computer Sciences 38(2): 293-299 (1998)

Alan R. Katritzky, Sulev Sild, Victor S. Lobanov, Mati Karelson: Quantitative Structure-Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers. Journal of Chemical Information and Computer Sciences 38(2): 300-304 (1998)

Alan R. Katritzky, Yilin Wang, Sulev Sild, Tarmo Tamm, Mati Karelson: QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients. Journal of Chemical Information and Computer Sciences 38(4): 720-725 (1998)

Alan R. Katritzky, Sulev Sild, Mati Karelson: General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds. Journal of Chemical Information and Computer Sciences 38(5): 840-844 (1998)

Alan R. Katritzky, Sulev Sild, Mati Karelson: Correlation and Prediction of the Refractive Indices of Polymers by QSPR. Journal of Chemical Information and Computer Sciences 38(6): 1171-1176 (1998)

Alan R. Katritzky, Lan Mu, Mati Karelson: QSPR Treatment of the Unified Nonspecific Solvent Polarity Scale. Journal of Chemical Information and Computer Sciences 37(4): 756-761 (1997)

Alan R. Katritzky, Uko Maran, Mati Karelson, Victor S. Lobanov: Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach. Journal of Chemical Information and Computer Sciences 37(5): 913-919 (1997)

Alan R. Katritzky, Peter Rachwal, Kam Wah Law, Mati Karelson, Victor S. Lobanov: Prediction of Polymer Glass Transition Temperatures Using a General Quantitative Structure-Property Relationship Treatment. Journal of Chemical Information and Computer Sciences 36(4): 879-884 (1996)

Alan R. Katritzky, Lan Mu, Mati Karelson: A QSPR Study of the Solubility of Gases and Vapors in Water. Journal of Chemical Information and Computer Sciences 36(6): 1162-1168 (1996)

Ekaterina Gordeeva, Alan R. Katritzky, Vladimir V. Shcherbukhin, Nikolai S. Zefirov: Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program. Journal of Chemical Information and Computer Sciences 33(1): 102-111 (1993)

Alan R. Katritzky, Ekaterina Gordeeva: Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research. Journal of Chemical Information and Computer Sciences 33(6): 835-857 (1993)