Quantitative Structure Property/Activity Relationships

Linear free energy relationships of half-wave reduction potentials of (E)-4-aryl-4-oxo-2-butenoic acids

Authors: Ferenc T. Pastora and Branko J. Drakulić
Publication year: 2010
Journal / Book title: Tetrahedron Letters

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Calculation of quantum-mechanical Descriptors for QSPR at the DFT level: Is it necessary?

Author(s): Puzyn T (Puzyn, Tomasz), Suzuki N (Suzuki, Noriyuki), Haranczyk M (Haranczyk, Maciej), Rak J (Rak, Janusz)
Publication year: 2008
Journal / Book title: JOURNAL OF CHEMICAL INFORMATION AND MODELING

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Linear free energy relationship based estimates for the congener specific relative reductive defluorination rates of perfluorinated alkyl compounds

Author(s): Rayne S (Rayne, Sierra), Forest K (Forest, Kaya), Friesen KJ (Friesen, Ken J.)
Publication year: 2009
JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART A-TOXIC/HAZARDOUS SUBSTANCES & ENVIRONMENTAL ENGINEERING

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A tentative quantitative structure–toxicity relationship study of benzodiazepine drugs

Authors: Simona Funar-Timofei, Daniela Ionescu, Takahiro Suzuki
Publication year: 2010
Journal / Book title: Toxicology in Vitro

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Reliability of bond dissociation enthalpy calculated by the PM6 method and experimental TEAC values in antiradical QSAR of flavonoids

Authors: Dragan Amića and Bono Lučić
Publication year: 2010
Journal / Book title: Bioorganic & Medicinal Chemistry

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How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models

Author(s): Asmund Rinnan, Niels Johan Christensen and Søren Balling Engelsen
Publication year: 2010
Journal / Book title: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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Structure and spectal properties of cinnamoyl pyrones and their vinylogs

Authors: Dmytro A. Tykhanov, Irina I. Serikova, Fedor G. Yaremenko, Alexander D. Roshal
Publication year: 2010
Journal / Book title: CENTRAL EUROPEAN JOURNAL OF CHEMISTRY

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2D and 3D QSAR Studies of the Receptor Binding Affinity of Progestins

Authors: Lea da Silva Veras, Masamoto Arakawa, Kimito Funatsu, and Yuji Takahata
Publication year: 2010
Journal / Book title: JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

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Recent Advances in QSAR Studies: Methods and Applications (Challenges and Advances in Computational Chemistry and Physics)

Tomasz Puzyn, University of Gdańsk, Gdańsk, Poland.
Jerzy Leszczynski, Jackson State University, Jackson, MS, USA.
Mark T. Cronin, Liverpool John Moores University, Liverpool, UK.

ISBN-10: 1402097824
ISBN-13: 978-1402097829

Publisher: Springer
Copyright: 2009
Format: Cloth; 414 pp
Published: 04/12/2009

RM1 is featured in Section 2.4 entitled: Semi-Empirical Methods: AM1 and RM1.

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Antiplatelet activity and structure-activity relationship study of Pyrazolopyridine derivatives as potential series for treating thrombotic diseases

Authors: RB Geraldo, ML Bello, LRS Dias, MAF Vera, T Nagashima, PA Abreu, MB Santos, MG Albuquerque, LM Cabral, ACC Freitas, MV Kalil, CR Rodrigues, and HC Castro
Publication year: 2010
Journal / Book title: Journal of Atherosclerosis and Thrombosis

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Trimethoxy-chalcone derivatives inhibit growth of Leishmania braziliensis: Synthesis, biological evaluation, molecular modeling and structure–activity relationship (SAR)

Authors: Murilo Lamim Bello, Louise Domeneghini Chiaradia, Luiza Rosaria Sousa Dias, Letícia Kramer Pacheco, Taisa Regina Stumpf, Alessandra Mascarello, Mário Steindel, Rosendo Augusto Yunes, Helena Carla Castro, Ricardo José Nunes, and Carlos Rangel Rodrigues
Publication year: 2011
Journal / Book title: Bioorganic & Medicinal Chemistry

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Theoretical Shock Sensitivity Index for Explosives

Authors: D. Mathieu
Publication year: 2012
Journal / Book title: The Journal of Physical Chemistry A

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Toward the Development of ‘‘Nano-QSARs’’: Advances and Challenges

Authors: Tomasz Puzyn, Danuta Leszczynska, and Jerzy Leszczynski
Publication year: 2009
Journal / Book title: Small

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N-octanol-water partition coefficients (log KOW) of 399 congeners of polychlorinated azoxybenzenes (PCAOBs) determined by QSPR- and ANN-based approach

Authors: Sławomir Piliszek , Agata J. Wilczyńska-Piliszek, and Jerzy Falandysz
Publication year: 2011
Journal / Book title: Journal of Environmental Science and Health, Part A

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Prediction of anticancer activity of aliphatic nitrosoureas using quantum chemical quantitative structure activity relation (QSAR) methods

Authors: I. A. Noorbatcha, F. Hamzah, H. M. Salleh, and S. Z. Idid
Publication year: 2011
Journal / Book title: African Journal of Biotechnology

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Prediction of subcooled vapor pressures (log PL) of 399 polychlorinated trans-azoxybenzenes by using the QSPR and ANN approach

Authors: Sławomir Piliszek , Agata J. Wilczyńska-Piliszek, and Jerzy Falandysz
Publication year: 2012
Journal / Book title:Journal of Environmental Science and Health, Part A: Toxic/Hazardous Substances and Environmental Engineering

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The aqueous solubility of some herbicidal by-side toxic impurities: Predicted data of the 399 chlorinated trans-azoxybenzene congeners

Authors: Sławomir Piliszek, Agata J. Wilczyńska-Piliszek, and Jerzy Falandysz
Publication year: 2012
Journal / Book title: Journal of Environmental Science and Health, Part B: Pesticides, Food Contaminants, and Agricultural Wastes

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Theoretical Estimation of the Acidities of Alcohols and Azoles in Gas Phase, DMSO, and Water

Authors: Paul G. Seybold and W. C. Kreye
Publication year: 2012
Journal / Book title: International Journal of Quantum Chemistry

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