A Strategy for the Incorporation of Water Molecules Present in a Ligand Binding Site into a Three-Dimensional Quantitative Structure−Activity Relationship Analysis

Manuel Pastor; Gabriele Cruciani; Kimberly A. Watson

doi:10.1021/jm970273d

A Strategy for the Incorporation of Water Molecules Present in a Ligand Binding Site into a Three-Dimensional Quantitative Structure−Activity Relationship Analysis

Journal of Medicinal Chemistry ◽

10.1021/jm970273d ◽

1997 ◽

Vol 40 (25) ◽

pp. 4089-4102 ◽

Cited By ~ 54

Author(s):

Manuel Pastor ◽

Gabriele Cruciani ◽

Kimberly A. Watson

Keyword(s):

Ligand Binding ◽

Binding Site ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Activity Relationship ◽

Water Molecules ◽

Ligand Binding Site ◽

Quantitative Structure ◽

Relationship Analysis ◽

Structure Activity

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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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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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Three-Dimensional Quantitative Structure-Activity Relationship Analysis of Human CYP51 Inhibitors

Drug Metabolism and Disposition ◽

10.1124/dmd.106.013888 ◽

2006 ◽

Vol 35 (3) ◽

pp. 493-500 ◽

Cited By ~ 13

Author(s):

Sean Ekins ◽

Dayna C. Mankowski ◽

Dennis J. Hoover ◽

Michael P. Lawton ◽

Judith L. Treadway ◽

...

Keyword(s):

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Relationship Analysis ◽

Structure Activity

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Theoretical quantitative structure—activity relationship analysis on three dimensional models of ligand—m1 muscarinic receptor complexes

Bioorganic & Medicinal Chemistry ◽

10.1016/s0968-0896(00)82015-5 ◽

1994 ◽

Vol 2 (3) ◽

pp. 195-211 ◽

Cited By ~ 17

Author(s):

Francesca Fanelli ◽

M.Cristina Menziani ◽

Angelo Carotti ◽

Pier G.De De Benedetti

Keyword(s):

Muscarinic Receptor ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Receptor Complexes ◽

Relationship Analysis ◽

Structure Activity ◽

Three Dimensional Models ◽

M1 Muscarinic

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Three-dimensional Quantitative Structure–Activity Relationship Analysis of Inhibitors of Human and Rat Cytochrome P4503A Enzymes

Drug Metabolism and Pharmacokinetics ◽

10.2133/dmpk.dmpk-12-rg-133 ◽

2013 ◽

Vol 28 (4) ◽

pp. 345-355 ◽

Cited By ~ 8

Author(s):

Koichi Handa ◽

Izumi Nakagome ◽

Noriyuki Yamaotsu ◽

Hiroaki Gouda ◽

Shuichi Hirono

Keyword(s):

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Relationship Analysis ◽

Structure Activity ◽

Cytochrome P4503a

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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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