Prediction of Ligand−Receptor Binding Thermodynamics by Free Energy Force Field Three-Dimensional Quantitative Structure−Activity Relationship Analysis:  Applications to a Set of Glucose Analogue Inhibitors of Glycogen Phosphorylase

Prabha Venkatarangan; Anton J. Hopfinger

doi:10.1021/jm980515p

Prediction of Ligand−Receptor Binding Thermodynamics by Free Energy Force Field Three-Dimensional Quantitative Structure−Activity Relationship Analysis: Applications to a Set of Glucose Analogue Inhibitors of Glycogen Phosphorylase

Journal of Medicinal Chemistry ◽

10.1021/jm980515p ◽

1999 ◽

Vol 42 (12) ◽

pp. 2169-2179 ◽

Cited By ~ 24

Author(s):

Prabha Venkatarangan ◽

Anton J. Hopfinger

Keyword(s):

Free Energy ◽

Receptor Binding ◽

Glycogen Phosphorylase ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Quantitative Structure ◽

Binding Thermodynamics ◽

Relationship Analysis ◽

Structure Activity ◽

Glucose Analogue

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Free-energy force-field three-dimensional quantitative structure–activity relationship analysis of a set of p38-mitogen activated protein kinase inhibitors

Journal of Molecular Modeling ◽

10.1007/s00894-006-0106-2 ◽

2006 ◽

Vol 12 (6) ◽

pp. 855-868 ◽

Cited By ~ 8

Author(s):

Nelilma Correia Romeiro ◽

Magaly Girão Albuquerque ◽

Ricardo Bicca de Alencastro ◽

Malini Ravi ◽

Anton J. Hopfinger

Keyword(s):

Free Energy ◽

Kinase Inhibitors ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Protein Kinase Inhibitors ◽

Mitogen Activated Protein Kinase ◽

Quantitative Structure ◽

Relationship Analysis ◽

Structure Activity ◽

Mitogen Activated Protein

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Identification of the Structural Requirements of the Receptor-Binding Affinity of Diphenolic Azoles to Estrogen Receptors α and β by Three-Dimensional Quantitative Structure−Activity Relationship and Structure−Activity Relationship Analysis

Journal of Medicinal Chemistry ◽

10.1021/jm050604j ◽

2005 ◽

Vol 48 (24) ◽

pp. 7628-7636 ◽

Cited By ~ 14

Author(s):

Assia Demyttenaere-Kovatcheva ◽

Mark T. D. Cronin ◽

Emilio Benfenati ◽

Alessandra Roncaglioni ◽

Elena LoPiparo

Keyword(s):

Estrogen Receptors ◽

Receptor Binding ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structural Requirements ◽

Relationship Analysis ◽

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 ◽

Cited By ~ 7

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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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 ◽

Cited By ~ 183

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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Proposal of a New Binding Orientation for Non-Peptide AT1 Antagonists: Homology Modeling, Docking and Three-Dimensional Quantitative Structure−Activity Relationship Analysis

Journal of Medicinal Chemistry ◽

10.1021/jm060338p ◽

2006 ◽

Vol 49 (14) ◽

pp. 4305-4316 ◽

Cited By ~ 60

Author(s):

Tiziano Tuccinardi ◽

Vincenzo Calderone ◽

Simona Rapposelli ◽

Adriano Martinelli

Keyword(s):

Homology Modeling ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Relationship Analysis ◽

Structure Activity ◽

At1 Antagonists ◽

Binding Orientation

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ChemInform Abstract: Three-Dimensional Quantitative Structure-Activity Relationship Analysis of the New Potent Sulfonylureas Using Comparative Molecular Similarity Indices Analysis.

ChemInform ◽

10.1002/chin.200043228 ◽

2000 ◽

Vol 31 (43) ◽

pp. no-no

Author(s):

T. J. Hou ◽

Z. M. Li ◽

Z. Li ◽

J. Liu ◽

X. J. Xu

Keyword(s):

Molecular Similarity ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Relationship Analysis ◽

Structure Activity ◽

Similarity Indices

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Three-Dimensional Quantitative Structure−Activity Relationship Analysis of the New Potent Sulfonylureas Using Comparative Molecular Similarity Indices Analysis

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci000323e ◽

2000 ◽

Vol 40 (4) ◽

pp. 1002-1009 ◽

Cited By ~ 14

Author(s):

T. J. Hou ◽

Z. M. Li ◽

Z. Li ◽

J. Liu ◽

X. J. Xu

Keyword(s):

Molecular Similarity ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Relationship Analysis ◽

Structure Activity ◽

Similarity Indices

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A quantitative structure-activity relationship analysis of some 4-aminodiphenyl sulfone antibacterial agents using linear free energy and molecular modeling methods [Erratum to document cited in CA106(19):152886p]

Journal of Medicinal Chemistry ◽

10.1021/jm00120a011 ◽

1988 ◽

Vol 31 (12) ◽

pp. 2315-2316 ◽

Cited By ~ 3

Author(s):

Rosa L. Lopez de Compadre ◽

R. A. Pearlstein ◽

A. J. Hopfinger ◽

J. K. Seydel

Keyword(s):

Free Energy ◽

Molecular Modeling ◽

Antibacterial Agents ◽

Quantitative Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Relationship Analysis ◽

Modeling Methods ◽

Linear Free Energy ◽

Structure Activity

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Structural Requirements for the Substrates of the H+/Peptide Cotransporter PEPT2 Determined by Three-Dimensional Quantitative Structure−Activity Relationship Analysis

Journal of Medicinal Chemistry ◽

10.1021/jm0601811 ◽

2006 ◽

Vol 49 (14) ◽

pp. 4286-4296 ◽

Cited By ~ 23

Author(s):

Annegret Biegel ◽

Sabine Gebauer ◽

Matthias Brandsch ◽

Klaus Neubert ◽

Iris Thondorf

Keyword(s):

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structural Requirements ◽

Relationship Analysis ◽

Structure Activity

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Three-dimensional quantitative structure activity relationship analysis of anilinoquinazolines for c-Src kinase inhibition

Medicinal Chemistry Research ◽

10.1007/s00044-010-9301-x ◽

2010 ◽

Vol 20 (2) ◽

pp. 158-167 ◽

Cited By ~ 2

Author(s):

Pratigya Silakari ◽

Savitri Devi Srivastava ◽

Dharam Veer Kohli ◽

Santosh Kumar Srivastava ◽

Gyati Silakari ◽

...

Keyword(s):

Three Dimensional ◽

Src Kinase ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Kinase Inhibition ◽

Relationship Analysis ◽

Structure Activity

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