Alan R. Katritzky

Publication Activity (10 Years)

Years Active: 1993-2014
Publications (10 Years): 0

Top Topics

Quantitative Analysis

Mechanical Devices

Top Venues

J. Chem. Inf. Model.

Publications

Polina V. Oliferenko, Alexander A. Oliferenko, Adel S. Girgis, Dalia O. Saleh, Aladdin M. Srour, Riham F. George, Girinath G. Pillai, Chandramukhi S. Panda, C. Dennis Hall, Alan R. Katritzky
Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles. J. Chem. Inf. Model. 54 (4) (2014)
Indrek Tulp, Dimitar A. Dobchev, Alan R. Katritzky, William E. Acree Jr., Uko Maran
A General Treatment of Solubility 4. Description and Analysis of a PCA Model for Ostwald Solubility Coefficients. J. Chem. Inf. Model. 50 (7) (2010)
Alan R. Katritzky, C. Dennis Hall, Bahaa El-Dien M. El-Gendy, Bogdan Draghici
Tautomerism in drug discovery. J. Comput. Aided Mol. Des. 24 (6-7) (2010)
Polina V. Oliferenko, Alexander A. Oliferenko, Gennadiy Poda, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky
New Developments in Hydrogen Bonding Acidity and Basicity of Small Organic Molecules for the Prediction of Physical and ADMET Properties. Part 2. The Universal Solvation Equation. J. Chem. Inf. Model. 49 (3) (2009)
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. Comput. Chem. Eng. 33 (1) (2009)
Alan R. Katritzky, Dimitar A. Dobchev, Svetoslav H. Slavov, Mati Karelson
Legitimate Utilization of Large Descriptor Pools for QSPR/QSAR Models. J. Chem. Inf. Model. 48 (11) (2008)
Alan R. Katritzky, Svetoslav H. Slavov, Dimitar A. Dobchev, Mati Karelson
QSPR modeling of UV absorption intensities. J. Comput. Aided Mol. Des. 21 (7) (2007)
Alan R. Katritzky, Liliana M. Pacureanu, Dimitar A. Dobchev, Mati Karelson
QSPR Study of Critical Micelle Concentration of Anionic Surfactants Using Computational Molecular Descriptors. J. Chem. Inf. Model. 47 (3) (2007)
Alan R. Katritzky, Svetoslav H. Slavov, Dimitar A. Dobchev, Mati Karelson
Rapid QSPR model development technique for prediction of vapor pressure of organic compounds. Comput. Chem. Eng. 31 (9) (2007)
Mati Karelson, Dimitar A. Dobchev, Oleksandr V. Kulshyn, Alan R. Katritzky
Neural Networks Convergence Using Physicochemical Data. J. Chem. Inf. Model. 46 (5) (2006)
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. J. Chem. Inf. Model. 45 (4) (2005)
Alan R. Katritzky, Ritu Jain, Andre Lomaka, Ruslan Petrukhin, Mati Karelson, Ann E. Visser, Robin D. Rogers
, 225-231 (2002)]. J. Chem. Inf. Model. 45 (2) (2005)
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. J. Chem. Inf. Model. 44 (3) (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. J. Chem. Inf. Model. 44 (4) (2004)
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. J. Chem. Inf. Model. 44 (1) (2004)
Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov'ev, Alexandre Varnek
-Cyclodextrin Complexation Free Energies. J. Chem. Inf. Model. 44 (2) (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. J. Chem. Inf. Comput. Sci. 43 (6) (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. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Alan R. Katritzky, Ruslan Petrukhin, Douglas B. Tatham, Sergey Denisenko
The Chemical Inventory System of the Center for Heterocyclic Compounds, University of Florida. J. Chem. Inf. Comput. Sci. 42 (5) (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. J. Chem. Inf. Comput. Sci. 42 (4) (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. J. Chem. Inf. Comput. Sci. 42 (2) (2002)
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. J. Chem. Inf. Comput. Sci. 42 (1) (2002)
Frederick Ignatz-Hoover, Ruslan Petrukhin, Mati Karelson, Alan R. Katritzky
QSRR Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene. J. Chem. Inf. Comput. Sci. 41 (2) (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. J. Chem. Inf. Comput. Sci. 41 (5) (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. J. Chem. Inf. Comput. Sci. 41 (2) (2001)
Alan R. Katritzky, Subbu Perumal, Ruslan Petrukhin, Erich Kleinpeter
CODESSA-Based Theoretical QSPR Model for Hydantoin HPLC-RT Lipophilicities. J. Chem. Inf. Comput. Sci. 41 (3) (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. J. Chem. Inf. Comput. Sci. 41 (3) (2001)
Alan R. Katritzky, Ruslan Petrukhin, Ritu Jain, Mati Karelson
QSPR Analysis of Flash Points. J. Chem. Inf. Comput. Sci. 41 (6) (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. J. Chem. Inf. Comput. Sci. 39 (3) (1999)
Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Sulev Sild, Mati Karelson
QSPR Treatment of Solvent Scales. J. Chem. Inf. Comput. Sci. 39 (4) (1999)
Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Mati Karelson
A Unified Treatment of Solvent Properties. J. Chem. Inf. Comput. Sci. 39 (4) (1999)
Alan R. Katritzky, Sulev Sild, Mati Karelson
Correlation and Prediction of the Refractive Indices of Polymers by QSPR. J. Chem. Inf. Comput. Sci. 38 (6) (1998)
Alan R. Katritzky, Victor S. Lobanov, Mati Karelson
Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship. J. Chem. Inf. Comput. Sci. 38 (1) (1998)
Alan R. Katritzky, Sulev Sild, Mati Karelson
General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds. J. Chem. Inf. Comput. Sci. 38 (5) (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. J. Chem. Inf. Comput. Sci. 38 (4) (1998)
Alan R. Katritzky, Lan Mu, Mati Karelson
Relationships of Critical Temperatures to Calculated Molecular Properties. J. Chem. Inf. Comput. Sci. 38 (2) (1998)
Paul D. T. Huibers, Alan R. Katritzky
Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure. J. Chem. Inf. Comput. Sci. 38 (2) (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. J. Chem. Inf. Comput. Sci. 38 (2) (1998)
Alan R. Katritzky, Lan Mu, Mati Karelson
QSPR Treatment of the Unified Nonspecific Solvent Polarity Scale. J. Chem. Inf. Comput. Sci. 37 (4) (1997)
Alan R. Katritzky, Uko Maran, Mati Karelson, Victor S. Lobanov
Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach. J. Chem. Inf. Comput. Sci. 37 (5) (1997)
Alan R. Katritzky, Lan Mu, Mati Karelson
A QSPR Study of the Solubility of Gases and Vapors in Water. J. Chem. Inf. Comput. Sci. 36 (6) (1996)
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. J. Chem. Inf. Comput. Sci. 36 (4) (1996)
Alan R. Katritzky, Stephen J. Cato, James A. Deyrup
Comparison of the scope, timeliness and quality of chemical abstracts from VINITI and CAS. J. Inf. Sci. 19 (3) (1993)
Ekaterina Gordeeva, Alan R. Katritzky, Vladimir V. Shcherbukhin, Nikolai S. Zefirov
Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program. J. Chem. Inf. Comput. Sci. 33 (1) (1993)
Alan R. Katritzky, Ekaterina Gordeeva
Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research. J. Chem. Inf. Comput. Sci. 33 (6) (1993)
Miroslaw Szafran, Mati Karelson, Alan R. Katritzky, Jacek Koput, Michael C. Zerner
Reconsideration of solvent effects calculated by semiempirical quantum chemical methods. J. Comput. Chem. 14 (3) (1993)