Three-Dimensional Quantitative Structure−Activity Relationship Analyses Using Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis To Elucidate Selectivity Differences of Inhibitors Binding to Trypsin, Thrombin, and Factor Xa

Markus Böhm; Jörg Stürzebecher; Gerhard Klebe

doi:10.1021/jm981062r

Three-Dimensional Quantitative Structure−Activity Relationship Analyses Using Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis To Elucidate Selectivity Differences of Inhibitors Binding to Trypsin, Thrombin, and Factor Xa

Journal of Medicinal Chemistry ◽

10.1021/jm981062r ◽

1999 ◽

Vol 42 (3) ◽

pp. 458-477 ◽

Cited By ~ 327

Author(s):

Markus Böhm ◽

Jörg Stürzebecher ◽

Gerhard Klebe

Keyword(s):

Molecular Similarity ◽

Three Dimensional ◽

Factor Xa ◽

Quantitative Structure Activity Relationship ◽

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Structure Activity ◽

Similarity Indices

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Quantitative Structure–Activity Relationship of Rubiscolin Analogues as δ Opioid Peptides Using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA)

Journal of Agricultural and Food Chemistry ◽

10.1021/jf071031h ◽

2007 ◽

Vol 55 (20) ◽

pp. 8101-8104 ◽

Cited By ~ 25

Author(s):

Julio Caballero ◽

Mario Saavedra ◽

Michael Fernández ◽

Fernando D. González-Nilo

Keyword(s):

Opioid Peptides ◽

Molecular Similarity ◽

Quantitative Structure Activity Relationship ◽

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Structure Activity ◽

Similarity Indices ◽

Relationship Of

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Three-Dimensional Quantitative Structure-Activity Relationship Studies on UGT1A9-Mediated 3-O-Glucuronidation of Natural Flavonols Using a Pharmacophore-Based Comparative Molecular Field Analysis Model

Journal of Pharmacology and Experimental Therapeutics ◽

10.1124/jpet.110.175356 ◽

2010 ◽

Vol 336 (2) ◽

pp. 403-413 ◽

Cited By ~ 31

Author(s):

Baojian Wu ◽

John Kenneth Morrow ◽

Rashim Singh ◽

Shuxing Zhang ◽

Ming Hu

Keyword(s):

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Field Analysis ◽

Molecular Field ◽

Activity Relationship ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Analysis Model ◽

Structure Activity

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Three-Dimensional Quantitative Structure-Activity Relationship of ArylalkylamineN-acetyltransferase (AANAT) Inhibitors: A Comparative Molecular Field Analysis

Quantitative Structure-Activity Relationships ◽

10.1002/1521-3838(200112)20:5/6<414::aid-qsar414>3.0.co;2-v ◽

2001 ◽

Vol 20 (5-6) ◽

pp. 414-421 ◽

Cited By ~ 2

Author(s):

Philippe Chavatte ◽

Saïd Yous ◽

Nathalie Beaurain ◽

Christophe Mésangeau ◽

Gilles Ferry ◽

...

Keyword(s):

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Field Analysis ◽

Molecular Field ◽

Activity Relationship ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Structure Activity ◽

Relationship Of

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Three-Dimensional Quantitative Structure−Activity Relationship Study of the Cannabimimetic (Aminoalkyl)indoles Using Comparative Molecular Field Analysis

Journal of Medicinal Chemistry ◽

10.1021/jm980305c ◽

1998 ◽

Vol 41 (23) ◽

pp. 4521-4532 ◽

Cited By ~ 32

Author(s):

Joong-Youn Shim ◽

Elizabeth R. Collantes ◽

William J. Welsh ◽

Babu Subramaniam ◽

Allyn C. Howlett ◽

...

Keyword(s):

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Field Analysis ◽

Molecular Field ◽

Activity Relationship ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Structure Activity ◽

Relationship Study

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Three-dimensional quantitative structure–activity relationship for several bioactive peptides searched by a convex hull–comparative molecular field analysis approach

Computers & Chemistry ◽

10.1016/s0097-8485(00)00113-3 ◽

2001 ◽

Vol 25 (5) ◽

pp. 489-498 ◽

Cited By ~ 4

Author(s):

Thy-Hou Lin ◽

Jia-Jiunn Lin

Keyword(s):

Convex Hull ◽

Bioactive Peptides ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Field Analysis ◽

Molecular Field ◽

Analysis Approach ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Structure Activity

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Three-Dimensional Quantitative Structure−Activity Relationship Study of the Inhibition of Na+,K+-ATPase by Cardiotonic Steroids Using Comparative Molecular Field Analysis†

Biochemistry ◽

10.1021/bi011511g ◽

2002 ◽

Vol 41 (4) ◽

pp. 1137-1148 ◽

Cited By ~ 23

Author(s):

Carol D. Farr ◽

Craig Burd ◽

Michael R. Tabet ◽

Xia Wang ◽

William J. Welsh ◽

...

Keyword(s):

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Field Analysis ◽

Molecular Field ◽

Activity Relationship ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Structure Activity ◽

Relationship Study

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Three-dimensional quantitative structure activity relationship (QSAR) of cytotoxic active 3,5-diaryl-4,5-dihydropyrazole analogs: a comparative molecular field analysis (CoMFA) revisited study

Chemistry Central Journal ◽

10.1186/1752-153x-6-50 ◽

2012 ◽

Vol 6 (1) ◽

Cited By ~ 2

Author(s):

Abdel-Sattar S Hamad Elgazwy ◽

DaliaH S Soliman ◽

Saad R Atta-Allah ◽

Diaa A Ibrahim

Keyword(s):

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Field Analysis ◽

Molecular Field ◽

Activity Relationship ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Molecular Field Analysis ◽

Structure Activity

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Three-Dimensional Quantitative Structure–Activity Relationship ofMT3 Melatonin Binding Site Ligands: A Comparative Molecular Field Analysis

QSAR & Combinatorial Science ◽

10.1002/qsar.200630131 ◽

2007 ◽

Vol 26 (7) ◽

pp. 820-827 ◽

Cited By ~ 3

Author(s):

Amaury Farce ◽

Sébastien Dilly ◽

Ahmed Sabaouni ◽

Saïd Yous ◽

Pascal Berthelot ◽

...

Keyword(s):

Binding Site ◽

Three Dimensional ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Field Analysis ◽

Molecular Field ◽

Activity Relationship ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Structure Activity

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2D and 3D Quantitative Structure–Activity Relationship Study of Hepatitis C Virus NS5B Polymerase Inhibitors by Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis Methods

Journal of Chemical Information and Modeling ◽

10.1021/ci500216c ◽

2014 ◽

Vol 54 (10) ◽

pp. 2902-2914 ◽

Cited By ~ 35

Author(s):

Eslam Pourbasheer ◽

Reza Aalizadeh ◽

Samira Shokouhi Tabar ◽

Mohammad Reza Ganjali ◽

Parviz Norouzi ◽

...

Keyword(s):

Molecular Similarity ◽

Quantitative Structure Activity Relationship ◽

Field Analysis ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Structure Activity ◽

Similarity Indices ◽

Relationship Study ◽

2D And 3D ◽

Ns5b Polymerase

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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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