Outliers in SAR and QSAR: 3. Importance of considering the role of water molecules in protein–ligand interactions and quantitative structure–activity relationship studies

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-021-00377-7 ◽

2021 ◽

Author(s):

Ki Hwan Kim

Keyword(s):

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Water Molecules ◽

Quantitative Structure ◽

Protein Ligand Interactions ◽

Structure Activity ◽

Ligand Interactions

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Quantitative structure-activity relationship investigation of the role of hydrophobicity in regulating mutagenicity in the Ames test: 2. Mutagenicity of aromatic and heteroaromatic nitro compounds inSalmonella typhimurium TA100

Environmental and Molecular Mutagenesis ◽

10.1002/em.2850190108 ◽

1992 ◽

Vol 19 (1) ◽

pp. 53-70 ◽

Cited By ~ 61

Author(s):

Asim Kumar Debnath ◽

Rosa L. Lopez Compadre ◽

Alan J. Shusterman ◽

Corwin Hansch

Keyword(s):

Ames Test ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Nitro Compounds ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity

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Design of molecules from quantitative structure-activity relationship models. 3. Role of higher order path counts: Path 3

Journal of Chemical Information and Modeling ◽

10.1021/ci00014a012 ◽

1993 ◽

Vol 33 (4) ◽

pp. 598-603 ◽

Cited By ~ 29

Author(s):

Lowell H. Hall ◽

Robert S. Dailey ◽

Lemont B. Kier

Keyword(s):

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Higher Order ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity

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Binding of Tracizolines to the Imidazoline Receptor: Role of Lipophilicity in Quantitative Structure-Activity Relationship Modelsa

Annals of the New York Academy of Sciences ◽

10.1111/j.1749-6632.1999.tb09351.x ◽

1999 ◽

Vol 881 (1 IMIDAZOLINE R) ◽

pp. 118-122 ◽

Cited By ~ 1

Author(s):

M. PIGINI ◽

P. BOUSQUET ◽

L. BRASILI ◽

A. CARRIERI ◽

M. DONTENWILL ◽

...

Keyword(s):

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Imidazoline Receptor ◽

Structure Activity

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Thermodynamic quantitative structure–activity relationship analysis for enzyme–ligand interactions in aqueous phosphate buffer and organic solvent

Bioorganic & Medicinal Chemistry ◽

10.1016/s0968-0896(01)00111-0 ◽

2001 ◽

Vol 9 (8) ◽

pp. 1951-1955 ◽

Cited By ~ 2

Author(s):

Ki Hwan Kim

Keyword(s):

Organic Solvent ◽

Phosphate Buffer ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Relationship Analysis ◽

Structure Activity ◽

Ligand Interactions

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Synthesis and Quantitative Structure-Activity Relationship of Dequalinium Analogs as K+ Channel Blockers: Investigations on the Role of the Substituent at Position 4 of the Quinoline Ring

Journal of Medicinal Chemistry ◽

10.1021/jm00018a013 ◽

1995 ◽

Vol 38 (18) ◽

pp. 3536-3546 ◽

Cited By ~ 16

Author(s):

Dimitrios Galanakis ◽

Julie A. D. Calder ◽

C. Robin Ganellin ◽

Clive S. Owen ◽

Philip M. Dunn

Keyword(s):

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

K Channel ◽

Channel Blockers ◽

Quinoline Ring ◽

Quantitative Structure ◽

Structure Activity ◽

Relationship Of

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Quantitative structure-activity relationship of chymotrypsin-ligand interactions

Journal of Medicinal Chemistry ◽

10.1021/jm00221a013 ◽

1977 ◽

Vol 20 (11) ◽

pp. 1420-1435 ◽

Cited By ~ 35

Author(s):

Corwin Hansch ◽

Ciro Grieco ◽

Carlo Silipo ◽

Antonio Vittoria

Keyword(s):

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Ligand Interactions ◽

Relationship Of

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Ligand binding to I2 imidazoline receptor: The role of lipophilicity in quantitative structure—activity relationship models

Bioorganic & Medicinal Chemistry ◽

10.1016/s0968-0896(98)80005-9 ◽

1998 ◽

Vol 6 (12) ◽

pp. 2245-2260 ◽

Cited By ~ 19

Author(s):

M. Pigini ◽

P. Bousquet ◽

L. Brasili ◽

A. Carrieri ◽

R. Cavagna ◽

...

Keyword(s):

Ligand Binding ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Imidazoline Receptor ◽

Structure Activity

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ChemInform Abstract: Design of Molecules from Quantitative Structure-Activity Relationship Models. Part 3. Role of Higher Order Path Counts: Path 3.

ChemInform ◽

10.1002/chin.199347333 ◽

2010 ◽

Vol 24 (47) ◽

pp. no-no

Author(s):

L. H. HALL ◽

R. S. DAILEY ◽

L. B. KIER

Keyword(s):

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Higher Order ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity

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ChemInform Abstract: QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP OF CHYMOTRYPSIN-LIGAND INTERACTIONS

Chemischer Informationsdienst ◽

10.1002/chin.197816129 ◽

1978 ◽

Vol 9 (16) ◽

Author(s):

C. HANSCH ◽

C. GRIECO ◽

C. SILIPO ◽

A. VITTORIA

Keyword(s):

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Ligand Interactions ◽

Relationship Of

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A quantitative structure-activity relationship (QSAR) study of chlorinated cyclodiene insecticide analogs

10.31274/rtd-180813-12259 ◽

1995 ◽

Author(s):

Jianbo Liu

Keyword(s):

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Qsar Study ◽

Structure Activity ◽

Cyclodiene Insecticide

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