Quantum-Chemical Descriptors in QSAR/QSPR StudiesADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTQuantum-Chemical Descriptors in QSAR/QSPR StudiesMati Karelson, Victor S. Lobanov, and Alan R. KatritzkyView Author Information Department of Chemistry, University of Tartu, 2 Jakobi Str., Tartu, EE 2400, Estonia Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, P.O. Box 117200, Gainesville, Florida 32611-7200 Cite this: Chem. Rev. 1996, 96, 3, 1027–1044Publication Date (Web):May 9, 1996Publication History Received21 August 1995Revised26 February 1996Published online9 May 1996Published inissue 1 January 1996https://pubs.acs.org/doi/10.1021/cr950202rhttps://doi.org/10.1021/cr950202rresearch-articleACS PublicationsCopyright © 1996 American Chemical SocietyRequest reuse permissionsArticle Views8887Altmetric-Citations1253LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Electrical energy,Molecular interactions,Molecules,Polarity,Substituents Get e-Alerts
High-Density Miniaturized Thermal Shift Assays as a General Strategy for Drug DiscoveryQSPR: the correlation and quantitative prediction of chemical and physical properties from structureA. R. Katritzky, V. S. Lobanov and M. Karelson, Chem. Soc. Rev., 1995, 24, 279 DOI: 10.1039/CS9952400279
Structurally Diverse Quantitative Structure−Property Relationship Correlations of Technologically Relevant Physical PropertiesAlan R. Katritzky, Uko Maran, Victor S. Lobanov et al.|Journal of Chemical Information and Computer Sciences|1999 ADVERTISEMENT RETURN TO ISSUEArticleNEXTStructurally Diverse Quantitative Structure−Property Relationship Correlations of Technologically Relevant Physical PropertiesAlan R. Katritzky, Uko Maran, Victor S. Lobanov, and Mati KarelsonView Author Information Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, P.O. Box 117200, Gainesville, Florida 32611-7200, Department of Chemistry, University of Tartu, Jakobi Street 2, Tartu 51014, Estonia, and 3-Dimensional Pharmaceuticals, Inc., 665 Stockton Drive, Suite 104, Exton, Pennsylvania 19341 Cite this: J. Chem. Inf. Comput. Sci. 2000, 40, 1, 1–18Publication Date (Web):November 25, 1999Publication History Received16 August 1999Published online25 November 1999Published inissue 1 January 2000https://pubs.acs.org/doi/10.1021/ci9903206https://doi.org/10.1021/ci9903206research-articleACS PublicationsCopyright © 2000 American Chemical SocietyRequest reuse permissionsArticle Views1180Altmetric-Citations217LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options SUBJECTS:Molecular interactions,Molecules,Quantitative structure property relationship,Solubility,Transition temperature Get e-Alerts
Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple InorganicsAlan R. Katritzky, Lan Mu, Victor S. Lobanov et al.|The Journal of Physical Chemistry|1996 A quantitative structure−property relationship (QSPR) treatment of the normal boiling points was performed for a structurally wide variety of organic compounds using the CODESSA (comprehensive descriptors for structural and statistical analysis) technique. A highly significant two-parameter correlation (R2 = 0.9544, s = 16.2 K) employs just two molecular parameters, a bulk cohesiveness descriptor, GI1/3, and the area-weighted surface charge of the hydrogen-bonding donor atom(s) in the molecule. A more refined QSPR model (with R2 = 0.9732 and s = 12.4 K) includes, in addition, the most negative atomic partial charge and the number of the chlorine atoms in the molecule. The four-parameter equation offers an average predicted error of 2.3% for a standard set of compounds with an average experimental error of 2.1%. The QSPR equations developed allow remarkably accurate predictions of the normal boiling points for a number of simple inorganic compounds, including water.