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There are 3920 results for: content related to: Is your QSAR/QSPR descriptor real or trash?

  1. Global Performance and Trend of QSAR/QSPR Research: A Bibliometric Analysis

    Molecular Informatics

    Volume 33, Issue 10, October 2014, Pages: 655–668, Li Li, Jianxin Hu and Yuh-Shan Ho

    Version of Record online : 10 SEP 2014, DOI: 10.1002/minf.201300180

  2. Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution

    Journal of Computational Chemistry

    Volume 30, Issue 7, May 2009, Pages: 1146–1159, Ramon Carbó-Dorca, Ana Gallegos and Ángel J. Sánchez

    Version of Record online : 22 OCT 2008, DOI: 10.1002/jcc.21145

  3. Linear QSPRs for predicting pure compound properties in homologous series

    AIChE Journal

    Volume 54, Issue 4, April 2008, Pages: 978–990, Neima Brauner, Georgi St. Cholakov, Olaf Kahrs, Roumiana P. Stateva and Mordechai Shacham

    Version of Record online : 8 FEB 2008, DOI: 10.1002/aic.11424

  4. Prediction of flammability characteristics of pure hydrocarbons from molecular structures

    AIChE Journal

    Volume 56, Issue 3, March 2010, Pages: 690–701, Yong Pan, Juncheng Jiang, Xiaoye Ding, Rui Wang and Jiajia Jiang

    Version of Record online : 18 NOV 2009, DOI: 10.1002/aic.12007

  5. Quantitative structure property relationships to evaluate the photosensitizing capability in porphyrins and chlorins

    International Journal of Quantum Chemistry

    Volume 111, Issue 7-8, June - July 2011, Pages: 1570–1582, Gloria I. Cárdenas-Jirón, Mireya Santander-Nelli, Ramón López and María Isabel Menéndez

    Version of Record online : 29 JUN 2010, DOI: 10.1002/qua.22731

  6. UNDERSTANDING QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS UNCERTAINTY IN ENVIRONMENTAL FATE MODELING

    Environmental Toxicology and Chemistry

    Volume 32, Issue 5, May 2013, Pages: 1069–1076, M. Sarfraz Iqbal, Laura Golsteijn, Tomas Öberg, Ullrika Sahlin, Ester Papa, Simona Kovarich and Mark A.J. Huijbregts

    Version of Record online : 29 MAR 2013, DOI: 10.1002/etc.2167

  7. In silico Prediction of Aqueous Solubility: a Comparative Study of Local and Global Predictive Models

    Molecular Informatics

    Volume 34, Issue 6-7, June 2015, Pages: 417–430, Oleg A. Raevsky, Daniel E. Polianczyk, Veniamin Yu. Grigorev, Olga E. Raevskaja and John C. Dearden

    Version of Record online : 18 JUN 2015, DOI: 10.1002/minf.201400144

  8. Characterization of Mixtures. Part 2: QSPR Models for Prediction of Excess Molar Volume and Liquid Density Using Neural Networks

    Molecular Informatics

    Volume 29, Issue 8-9, September 17, 2010, Pages: 645–653, Subhash Ajmani , Stephen C. Rogers, Mark H. Barley, Andrew N. Burgess and David J. Livingstone 

    Version of Record online : 23 SEP 2010, DOI: 10.1002/minf.201000027

  9. An Application of Computer-Aided Molecular Design (CAMD) Using the Signature Molecular Descriptor–Part 2. Evaluating Newly Identified Surface Tension-Reducing Substances for Potential Use as Shrinkage-Reducing Admixtures

    Journal of the American Ceramic Society

    Volume 97, Issue 2, February 2014, Pages: 378–385, Natalia Shlonimskaya, Joseph J. Biernacki, Hamed M. Kayello and Donald P. Visco

    Version of Record online : 11 DEC 2013, DOI: 10.1111/jace.12677

  10. An Application of Computer-Aided Molecular Design (CAMD) Using the Signature Molecular Descriptor—Part 1. Identification of Surface Tension Reducing Agents and the Search for Shrinkage Reducing Admixtures

    Journal of the American Ceramic Society

    Volume 97, Issue 2, February 2014, Pages: 365–377, Hamed M. Kayello, Naresh K. R. Tadisina, Natalia Shlonimskaya, Joseph J. Biernacki and Donald P. Visco Jr.

    Version of Record online : 12 JUL 2013, DOI: 10.1111/jace.12453

  11. Exhaustive Structure Generation for Inverse-QSPR/QSAR

    Molecular Informatics

    Volume 29, Issue 1-2, January 12, 2010, Pages: 111–125, Tomoyuki Miyao, Masamoto Arakawa and Kimito Funatsu

    Version of Record online : 26 JAN 2010, DOI: 10.1002/minf.200900038

  12. A novel method for predicting the flash points of organosilicon compounds from molecular structures

    Fire and Materials

    Volume 37, Issue 2, March 2013, Pages: 130–139, Yong Pan, Juncheng Jiang, Rui Wang, Xiao Zhu and Yinyan Zhang

    Version of Record online : 2 FEB 2012, DOI: 10.1002/fam.2118

  13. Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers

    AIChE Journal

    Volume 50, Issue 6, June 2004, Pages: 1315–1343, Francesc Giralt, G. Espinosa, A. Arenas, J. Ferre-Gine, L. Amat, X. Gironés, R. Carbó-Dorca and Y. Cohen

    Version of Record online : 18 MAY 2004, DOI: 10.1002/aic.10116

  14. Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR

    Molecular Informatics

    Volume 33, Issue 11-12, December 2014, Pages: 764–778, Tomoyuki Miyao, Hiromasa Kaneko and Kimito Funatsu

    Version of Record online : 26 NOV 2014, DOI: 10.1002/minf.201400072

  15. Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds

    Journal of Computational Chemistry

    Volume 25, Issue 14, 15 November 2004, Pages: 1787–1796, Ernesto Estrada, Eduardo J. Delgado, Joel B. Alderete and Gonzalo A. Jaña

    Version of Record online : 27 AUG 2004, DOI: 10.1002/jcc.20099

  16. Highlighting and trying to overcome a serious drawback with qspr studies; data collection in different experimental conditions (mixed-QSPR)

    Journal of Computational Chemistry

    Volume 33, Issue 7, 15 March 2012, Pages: 732–747, Abolghasem Beheshti, Siavash Riahi, Mohammad Reza Ganjali and Parviz Norouzi

    Version of Record online : 13 JAN 2012, DOI: 10.1002/jcc.22892

  17. Towards the Application of Structure–Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems

    ChemPhysChem

    Volume 17, Issue 11, June 3, 2016, Pages: 1591–1600, Dr. Anita Sosnowska, Maciej Barycki, Dr. Agnieszka Gajewicz, Dr. Maciej Bobrowski, Dr. Sylwia Freza, Prof. Piotr Skurski, Stefanie Uhl, Edith Laux, Tony Journot, Laure Jeandupeux, Prof. Herbert Keppner and Dr. Tomasz Puzyn

    Version of Record online : 22 MAR 2016, DOI: 10.1002/cphc.201600080

  18. Notes on quantitative structure–property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces

    Journal of Computational Chemistry

    Volume 34, Issue 9, 5 April 2013, Pages: 766–779, Ramon Carbó-Dorca

    Version of Record online : 12 DEC 2012, DOI: 10.1002/jcc.23198

  19. You have free access to this content
    An evaluation of mathematical models for predicting skin permeability

    Journal of Pharmaceutical Sciences

    Volume 97, Issue 1, January 2008, Pages: 584–598, Guoping Lian, Longjian Chen and Lujia Han

    Version of Record online : 23 AUG 2007, DOI: 10.1002/jps.21074

  20. Review of quantitative structure-activity/property relationship studies of dyes: recent advances and perspectives

    Coloration Technology

    Volume 129, Issue 3, June 2013, Pages: 173–186, Feng Luan, Xuan Xu, Huitao Liu and Maria Natália Dias Soeiro Cordeiro

    Version of Record online : 11 APR 2013, DOI: 10.1111/cote.12027