Direct prediction of dissociation constants (pKa's) of clonidine-like imidazolines, 2-substituted imidazoles and 1-methyl-2-substituted-imidazoles from 3D structures using a comparative molecular field analysis (CoMFA) approach

Ki H. Kim; Yvonne C. Martin

doi:10.1021/jm00111a020

Direct prediction of dissociation constants (pKa's) of clonidine-like imidazolines, 2-substituted imidazoles and 1-methyl-2-substituted-imidazoles from 3D structures using a comparative molecular field analysis (CoMFA) approach

Journal of Medicinal Chemistry ◽

10.1021/jm00111a020 ◽

1991 ◽

Vol 34 (7) ◽

pp. 2056-2060 ◽

Cited By ~ 59

Author(s):

Ki H. Kim ◽

Yvonne C. Martin

Keyword(s):

Dissociation Constants ◽

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

3D Structures ◽

Molecular Field Analysis

Download Full-text

3D-Quantitative Structure-Activity Relationships: Nonlinear Dependence Described Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach

Quantitative Structure-Activity Relationships ◽

10.1002/qsar.2660110302 ◽

1992 ◽

Vol 11 (3) ◽

pp. 309-317 ◽

Cited By ~ 15

Author(s):

Ki Hwan Kim

Keyword(s):

Field Analysis ◽

Molecular Field ◽

Nonlinear Dependence ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

3D Structures ◽

Structure Activity Relationships ◽

Molecular Field Analysis ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

Download Full-text

3D-Quantitative Structure-Activity Relationships: Describing Hydrophobic Interactions Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach

Quantitative Structure-Activity Relationships ◽

10.1002/qsar.19930120303 ◽

1993 ◽

Vol 12 (3) ◽

pp. 232-238 ◽

Cited By ~ 21

Author(s):

Ki Hwan Kim

Keyword(s):

Hydrophobic Interactions ◽

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

3D Structures ◽

Structure Activity Relationships ◽

Molecular Field Analysis ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

Download Full-text

3D-Quantitative Structure-Activity Relationships: Investigation of Steric Effects with Descriptors Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach

Quantitative Structure-Activity Relationships ◽

10.1002/qsar.2660110402 ◽

1992 ◽

Vol 11 (4) ◽

pp. 453-460 ◽

Cited By ~ 13

Author(s):

Ki Hwan Kim

Keyword(s):

Field Analysis ◽

Molecular Field ◽

Steric Effects ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

3D Structures ◽

Structure Activity Relationships ◽

Molecular Field Analysis ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

Download Full-text

3D-Quantitative Structure-Activity Relationships: Description of Electronic Effects Directly from 3D Structures Using a GRID-Comparative Molecular Field Analysis (CoMFA) Approach

Quantitative Structure-Activity Relationships ◽

10.1002/qsar.19920110202 ◽

1992 ◽

Vol 11 (2) ◽

pp. 127-134 ◽

Cited By ~ 21

Author(s):

Ki Hwan Kim

Keyword(s):

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Quantitative Structure ◽

Electronic Effects ◽

3D Structures ◽

Structure Activity Relationships ◽

Molecular Field Analysis ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

Download Full-text

Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands

Journal of Computer-Aided Molecular Design ◽

10.1007/bf00126214 ◽

1992 ◽

Vol 6 (6) ◽

pp. 553-568 ◽

Cited By ~ 11

Author(s):

Sylvain Rault ◽

Ronan Bureau ◽

Juan Carlos Pilo ◽

Max Robba

Keyword(s):

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Molecular Field Analysis ◽

Alignment Technique

Download Full-text

Comparative Molecular Field Analysis of Compounds with CYP2A5 Binding Affinity

Quantitative Structure-Activity Relationships ◽

10.1002/qsar.19950140603 ◽

1995 ◽

Vol 14 (6) ◽

pp. 507-511 ◽

Cited By ~ 11

Author(s):

Antti Poso ◽

Risto Juvonen ◽

Jukka Gynther

Keyword(s):

Binding Affinity ◽

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Molecular Field Analysis

Download Full-text

3D-QSAR studies on 4-hydroxyphenylpyruvate dioxygenase inhibitors by comparative molecular field analysis (CoMFA)

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/s0960-894x(02)00432-8 ◽

2002 ◽

Vol 12 (17) ◽

pp. 2271-2275 ◽

Cited By ~ 18

Author(s):

Meilan Huang ◽

Ding-Yah Yang ◽

Zhicai Shang ◽

Jianwei Zou ◽

Qingsen Yu

Keyword(s):

3D Qsar ◽

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Qsar Studies ◽

Molecular Field Analysis

Download Full-text

Application of comparative molecular field analysis to dopamine d2 partial agonists

Bioorganic & Medicinal Chemistry ◽

10.1016/s0968-0896(99)00201-1 ◽

1999 ◽

Vol 7 (11) ◽

pp. 2453-2456 ◽

Cited By ~ 3

Author(s):

Georgia B McGaughey ◽

Richard E Mewshaw

Keyword(s):

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Partial Agonists ◽

Molecular Field Analysis ◽

Dopamine D2

Download Full-text

Melatonin Receptor Ligands: Synthesis of New Melatonin Derivatives and Comprehensive Comparative Molecular Field Analysis (CoMFA) Study

Journal of Medicinal Chemistry ◽

10.1021/jm9810093 ◽

1998 ◽

Vol 41 (20) ◽

pp. 3831-3844 ◽

Cited By ~ 51

Author(s):

Marco Mor ◽

Silvia Rivara ◽

Claudia Silva ◽

Fabrizio Bordi ◽

Pier Vincenzo Plazzi ◽

...

Keyword(s):

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Melatonin Receptor ◽

Receptor Ligands ◽

Molecular Field Analysis ◽

Comfa Study

Download Full-text

Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199608)17:11<1296::aid-jcc2>3.0.co;2-h ◽

1996 ◽

Vol 17 (11) ◽

pp. 1296-1308 ◽

Cited By ~ 21

Author(s):

Romano T. Kroemer ◽

Peter Hecht ◽

Klaus R. Liedl

Keyword(s):

Field Analysis ◽

Molecular Field ◽

Comparative Molecular Field Analysis ◽

Molecular Field Analysis ◽

Coulomb Potentials

Download Full-text