Molecular Shape Descriptors. 2. Quantitative Structure-Activity Relationships Based Upon Three-Dimensional Molecular Shape Descriptor

Zeitschrift für Naturforschung A ◽

10.1515/zna-1985-1107 ◽

1985 ◽

Vol 40 (11) ◽

pp. 1114-1120

Author(s):

loan Motoc ◽

Garland R. Marshall

Keyword(s):

Enzyme Inhibitor ◽

Three Dimensional ◽

Shape Descriptor ◽

Molecular Shape ◽

Quantitative Structure Activity Relationship ◽

Quantitative Structure ◽

E Coli ◽

Interactional Pattern ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

A methodology to incorporate the three-dimensional molecular shape descriptor (3 D-MSD) into a quantitative structure-activity relationship is discussed in detail. The 3 D-MSD is calculated and correlated with Kiapp values for a set of 2,4-diamino-5-benzylpyrimidines which inhibit E. coli DHFR. The correlation (n = 22, r = 0.95, s = 0.214, F = 55.10) indicates that the polarization interaction dominates the enzyme-inhibitor interactional pattern.

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Dicarboxylic Acid Azacyclel-Prolyl-pyrrolidine Amides as Prolyl Oligopeptidase Inhibitors and Three-Dimensional Quantitative Structure−Activity Relationship of the Enzyme−Inhibitor Interactions

Journal of Medicinal Chemistry ◽

10.1021/jm0500020 ◽

2005 ◽

Vol 48 (15) ◽

pp. 4772-4782 ◽

Author(s):

Elina M. Jarho ◽

Erik A. A. Wallén ◽

Johannes A. M. Christiaans ◽

Markus M. Forsberg ◽

Jarkko I. Venäläinen ◽

...

Keyword(s):

Dicarboxylic Acid ◽

Enzyme Inhibitor ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Prolyl Oligopeptidase ◽

Structure Activity ◽

Relationship Of

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Three-Dimensional Molecular Shape Analysis-Quantitative Structure-Activity Relationship of a Series of Cholecystokinin-A Receptor Antagonists

Journal of Medicinal Chemistry ◽

10.1021/jm00047a021 ◽

1994 ◽

Vol 37 (21) ◽

pp. 3639-3654 ◽

Author(s):

John S. Tokarski ◽

Anton J. Hopfinger

Keyword(s):

Shape Analysis ◽

Three Dimensional ◽

Molecular Shape ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Receptor Antagonists ◽

Structure Activity ◽

Relationship Of

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Construction of a molecular shape analysis: three-dimensional quantitative structure-activity relationship for an analog series of pyridobenzodiazepinone inhibitors of muscarinic 2 and 3 receptors

Journal of Medicinal Chemistry ◽

10.1021/jm00048a014 ◽

1994 ◽

Vol 37 (22) ◽

pp. 3775-3788 ◽

Author(s):

Benjamin J. Burke ◽

William J. III Dunn ◽

William J. Dunn

Keyword(s):

Shape Analysis ◽

Three Dimensional ◽

Molecular Shape ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

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Three-Dimensional Quantitative Structure–Activity Relationship Analysis for Human Pregnane X Receptor for the Prediction of CYP3A4 Induction in Human Hepatocytes: Structure-Based Comparative Molecular Field Analysis

Journal of Pharmaceutical Sciences ◽

10.1002/jps.24235 ◽

2015 ◽

Vol 104 (1) ◽

pp. 223-232 ◽

Author(s):

Koichi Handa ◽

Izumi Nakagome ◽

Noriyuki Yamaotsu ◽

Hiroaki Gouda ◽

Shuichi Hirono

Keyword(s):

Three Dimensional ◽

Pregnane X Receptor ◽

Quantitative Structure Activity Relationship ◽

Human Hepatocytes ◽

Field Analysis ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Relationship Analysis ◽

Structure Activity ◽

Cyp3a4 Induction

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Three-Dimensional Quantitative Structure-Activity Relationship (QSAR) of HIV Integrase Inhibitors: A Comparative Molecular Field Analysis (CoMFA) Study

Journal of Medicinal Chemistry ◽

10.1021/jm00006a006 ◽

1995 ◽

Vol 38 (6) ◽

pp. 890-897 ◽

Author(s):

K. Raghavan ◽

John K. Buolamwini ◽

Mark R. Fesen ◽

Yves Pommier ◽

Kurt W. Kohn ◽

...

Keyword(s):

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Field Analysis ◽

Comparative Molecular Field Analysis ◽

Hiv Integrase ◽

Quantitative Structure ◽

Integrase Inhibitors ◽

Structure Activity ◽

Hiv Integrase Inhibitors ◽

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Antileishmanial Chalcones: Statistical Design, Synthesis, and Three-Dimensional Quantitative Structure−Activity Relationship Analysis

Journal of Medicinal Chemistry ◽

10.1021/jm980410m ◽

1998 ◽

Vol 41 (24) ◽

pp. 4819-4832 ◽

Author(s):

Simon Feldbæk Nielsen ◽

Søren Brøgger Christensen ◽

Gabriele Cruciani ◽

Arsalan Kharazmi ◽

Tommy Liljefors

Keyword(s):

Three Dimensional ◽

Statistical Design ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Design Synthesis ◽

Relationship Analysis ◽

Structure Activity

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Novel Pyrazole-4-acetohydrazide Derivatives Potentially Targeting Fungal Succinate Dehydrogenase: Design, Synthesis, Three-Dimensional Quantitative Structure–Activity Relationship, and Molecular Docking

Journal of Agricultural and Food Chemistry ◽

10.1021/acs.jafc.1c03399 ◽

2021 ◽

Author(s):

Xiaobin Wang ◽

Mengqi Wang ◽

Ling Han ◽

Fei Jin ◽

Jian Jiao ◽

...

Keyword(s):

Molecular Docking ◽

Succinate Dehydrogenase ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Design Synthesis ◽

Structure Activity

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Three-dimensional quantitative structure-activity relationships of pyrrolopyridinone as cell division cycle kinase inhibitors by CoMFA and CoMSIA

Journal of Molecular Modeling ◽

10.1007/s00894-011-1016-5 ◽

2011 ◽

Vol 17 (8) ◽

pp. 2113-2130 ◽

Author(s):

Junxia Zheng ◽

Gaokeng Xiao ◽

Jialiang Guo ◽

Longyi Rao ◽

Wei Chao ◽

...

Keyword(s):

Cell Division ◽

Kinase Inhibitors ◽

Three Dimensional ◽

Cell Division Cycle ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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Biological Evaluation, Structure−Activity Relationships, and Three-Dimensional Quantitative Structure−Activity Relationship Studies of Dihydro-β-agarofuran Sesquiterpenes as Modulators of P-Glycoprotein-Dependent Multidrug Resistance

Journal of Medicinal Chemistry ◽

10.1021/jm070290v ◽

2007 ◽

Vol 50 (20) ◽

pp. 4808-4817 ◽

Author(s):

Carolina P. Reyes ◽

Francisco Muñoz-Martínez ◽

Ivan R. Torrecillas ◽

Cristina R. Mendoza ◽

Francisco Gamarro ◽

...

Keyword(s):

Multidrug Resistance ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Biological Evaluation ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

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Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of various benzodiazepine analogues of γ-secretase inhibitors

Journal of Molecular Modeling ◽

10.1007/s00894-008-0361-5 ◽

2008 ◽

Vol 15 (4) ◽

pp. 343-348 ◽

Author(s):

Tarnvir Sammi ◽

Om Silakari ◽

Muttineni Ravikumar

Keyword(s):

Three Dimensional ◽

3D Qsar ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Qsar Studies ◽

Structure Activity

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