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There are 4488 results for: content related to: Prediction of flammability characteristics of pure hydrocarbons from molecular structures

  1. 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

  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. 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

  4. How to use QSPR-type approaches to predict properties in the context of Green Chemistry

    Biofuels, Bioproducts and Biorefining

    Volume 10, Issue 6, November/December 2016, Pages: 738–752, Guillaume Fayet and Patricia Rotureau

    Version of Record online : 27 SEP 2016, DOI: 10.1002/bbb.1723

  5. 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

  6. You have free access to this content

    Molecular Descriptors for Chemoinformatics: Volume I: Alphabetical Listing / Volume II: Appendices, References, Volume 41

    Roberto Todeschini, Viviana Consonni, Pages: 1–241, 2010

    Published Online : 12 FEB 2010, DOI: 10.1002/9783527628766.biblio

  7. 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

  8. 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

  9. A Molecular Dynamics Study of Viscosity in Ionic Liquids Directed by Quantitative Structure–Property Relationships


    Volume 13, Issue 7, May 14, 2012, Pages: 1791–1801, Dr. Simon N. Butler and Prof. Dr. Florian Müller-Plathe

    Version of Record online : 19 APR 2012, DOI: 10.1002/cphc.201200039

  10. 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

  11. Quantitative Structure-Property Relationships Modeling to Predict In Vitro and In Vivo Binding of Drugs to the Bile Sequestrant, Colesevelam (Welchol)

    The Journal of Clinical Pharmacology

    Volume 49, Issue 10, October 2009, Pages: 1185–1195, Dr Joseph R. Walker, Dr Karen Brown, Dr Shashank Rohatagi, Dr Mohinder S. Bathala, Mr Chao Xu, Dr Prachi K. Wickremasingha, Dr Daniel E. Salazar and Dr Donald E. Mager

    Version of Record online : 7 MAR 2013, DOI: 10.1177/0091270009340783

  12. 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

  13. Application of Random Forest and Multiple Linear Regression Techniques to QSPR Prediction of an Aqueous Solubility for Military Compounds

    Molecular Informatics

    Volume 29, Issue 5, May 17, 2010, Pages: 394–406, Nikolay A. Kovdienko, Pavel G. Polishchuk, Eugene N. Muratov , Anatoly G. Artemenko, Victor E. Kuz'min, Leonid Gorb, Frances Hill and Jerzy Leszczynski 

    Version of Record online : 14 MAY 2010, DOI: 10.1002/minf.201000001

  14. 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

  15. 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

  16. Quantitative Structure–Activity/Property Relationships: The Ubiquitous Links between Cause and Effect


    Volume 77, Issue 7, July 2012, Pages: 507–517, Workalemahu M. Berhanu, Girinath G. Pillai, Alexander A. Oliferenko and Prof. Alan R. Katritzky

    Version of Record online : 4 JUN 2012, DOI: 10.1002/cplu.201200038

  17. Multivariate QSAR

    Standard Article

    Encyclopedia of Physical Organic Chemistry

    Márcia M. C. Ferreira

    Published Online : 9 APR 2017, DOI: 10.1002/9781118468586.epoc3013

  18. QSPR Study of Valproic Acid and Its Functionalized Derivatives

    Molecular Informatics

    Volume 31, Issue 2, February 2012, Pages: 181–188, Nieves C. Comelli, Pablo R. Duchowicz, Rosana M. Lobayan, Alicia H. Jubert and Eduardo A. Castro

    Version of Record online : 8 FEB 2012, DOI: 10.1002/minf.201100119

  19. 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

  20. Nonlinear quantitative structure-property relationship modeling of skin permeation coefficient

    Journal of Pharmaceutical Sciences

    Volume 98, Issue 11, November 2009, Pages: 4069–4084, Brian J. Neely, Sundararajan V. Madihally, Robert L. Robinson Jr. and Khaled A.M. Gasem

    Version of Record online : 2 FEB 2009, DOI: 10.1002/jps.21678