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There are 4195 results for: content related to: Quantitative Structure–Activity/Property Relationships: The Ubiquitous Links between Cause and Effect

  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. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. Is your QSAR/QSPR descriptor real or trash?

    Journal of Chemometrics

    Volume 24, Issue 11-12, November - December 2010, Pages: 681–693, Rudolf Kiralj and Márcia M. C. Ferreira

    Version of Record online : 21 OCT 2010, DOI: 10.1002/cem.1331

  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. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae

    Molecular Informatics

    Volume 31, Issue 11-12, December 2012, Pages: 817–835, Paola Gramatica, Stefano Cassani, Partha Pratim Roy, Simona Kovarich, Chun Wei Yap and Ester Papa

    Version of Record online : 19 NOV 2012, DOI: 10.1002/minf.201200075

  20. QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids

    Molecular Informatics

    Volume 31, Issue 6-7, July 2012, Pages: 491–502, I. Oprisiu, E. Varlamova, E. Muratov, A. Artemenko, G. Marcou, P. Polishchuk, V. Kuz'min and A. Varnek

    Version of Record online : 6 JUL 2012, DOI: 10.1002/minf.201200006