SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance

Andrey A. Toropov; Alla P. Toropova; Rodolfo Gonella Diaza; Emilio Benfenati; Giuseppina Gini

doi:10.1007/s11224-011-9892-y

SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance

Structural Chemistry ◽

10.1007/s11224-011-9892-y ◽

2011 ◽

Vol 23 (2) ◽

pp. 529-544 ◽

Cited By ~ 6

Author(s):

Andrey A. Toropov ◽

Alla P. Toropova ◽

Rodolfo Gonella Diaza ◽

Emilio Benfenati ◽

Giuseppina Gini

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Qsar Modeling ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding

Ring-substituted 1,1,2,2-tetraalkylated 1,2-bis(hydroxyphenyl)ethanes. 4. Synthesis, estrogen receptor binding affinity, and evaluation of antiestrogenic and mammary tumor inhibiting activity of symmetrically disubstituted 1,1,2,2-tetramethyl-1,2-bis(hydroxyphenyl)ethanes

Journal of Medicinal Chemistry ◽

10.1021/jm00147a031 ◽

1985 ◽

Vol 28 (9) ◽

pp. 1295-1301 ◽

Cited By ~ 16

Author(s):

Rolf W. Hartmann ◽

Walter Schwarz ◽

Alexander Heindl ◽

Helmut Schoenenberger

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Mammary Tumor ◽

Inhibiting Activity ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding

Ring-substituted 1,2-dialkylated 1,2-bis(hydroxyphenyl)ethanes. 1. Synthesis and estrogen receptor binding affinity of 2,2'- and 3,3'-disubstituted hexestrols

Journal of Medicinal Chemistry ◽

10.1021/jm00362a010 ◽

1983 ◽

Vol 26 (8) ◽

pp. 1137-1144 ◽

Cited By ~ 14

Author(s):

Rolf W. Hartmann ◽

Walter Schwarz ◽

Helmut Schoenenberger

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding

Evaluation of Estrogen Receptor Binding Affinity of DDT-Related Compounds and Their Metabolites

ACS Symposium Series - Environmental Fate and Safety Management of Agrochemicals ◽

10.1021/bk-2005-0899.ch014 ◽

2005 ◽

pp. 159-166 ◽

Cited By ~ 1

Author(s):

Masahiro Miyashita ◽

Takahiro Shimada ◽

Shizuka Nakagami ◽

Norio Kurihara ◽

Hisashi Miyagawa ◽

...

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding ◽

Related Compounds

ChemInform Abstract: Structure-Based Approach for the Study of Estrogen Receptor Binding Affinity and Subtype Selectivity.

ChemInform ◽

10.1002/chin.200915220 ◽

2009 ◽

Vol 40 (15) ◽

Author(s):

Livia B. Salum ◽

Igor Polikarpov ◽

Adriano D. Andricopulo

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding ◽

Subtype Selectivity ◽

Abstract Structure

ChemInform Abstract: RING-SUBSTITUTED 1,1,2,2-TETRAALKYLATED 1,2-BIS(HYDROXYPHENYL)ETHANES. 4. SYNTHESIS, ESTROGEN RECEPTOR BINDING AFFINITY, AND EVALUATION OF ANTIESTROGENIC AND MAMMARY TUMOR INHIBITING ACTIVITY OF SYMMETRICALLY DISUBSTITUTED 1,1,2,2-TET

Chemischer Informationsdienst ◽

10.1002/chin.198552194 ◽

1985 ◽

Vol 16 (52) ◽

Author(s):

R. W. HARTMANN ◽

W. SCHWARZ ◽

A. HEINDL ◽

H. SCHOENENBERGER

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Mammary Tumor ◽

Inhibiting Activity ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding

2-Pyridin-2-yl-1H-indole derivatives: Synthesis, estrogen receptor binding affinity, and photophysical properties

Bioorganic Chemistry ◽

10.1016/j.bioorg.2005.10.005 ◽

2006 ◽

Vol 34 (1) ◽

pp. 1-14 ◽

Cited By ~ 6

Author(s):

Konstantinos M. Kasiotis ◽

Serkos A. Haroutounian

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Photophysical Properties ◽

Indole Derivatives ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding

ChemInform Abstract: NONSTEROIDAL ESTROGENS: SYNTHESIS AND ESTROGEN RECEPTOR BINDING AFFINITY OF DERIVATIVES OF (3R,4S)-3,4-BIS(4-HYDROXYPHENYL)HEXANE (HEXESTROL) AND (2R,3S)-2,3-BIS(4-HYDROXYPHENYL)PENTANE (NORHEXESTROL) FUNCTIONALIZED ON THE SIDE CH

Chemischer Informationsdienst ◽

10.1002/chin.198317173 ◽

1983 ◽

Vol 14 (17) ◽

Author(s):

S. W. LANDVATTER ◽

J. A. KATZENELLENBOGEN

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding ◽

Derivatives Of

QSAR Studies with E-State Index: Predicting Pharmacophore Signals for Estrogen Receptor Binding Affinity of Triphenylacrylonitriles

Biological and Pharmaceutical Bulletin ◽

10.1248/bpb.28.154 ◽

2005 ◽

Vol 28 (1) ◽

pp. 154-157 ◽

Cited By ~ 7

Author(s):

Subhendu Mukherjee ◽

Arup Mukherjee ◽

Achintya Saha

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Qsar Studies ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding ◽

State Index

Utility of boron clusters for drug design. Relation between estrogen receptor binding affinity and hydrophobicity of phenols bearing various types of carboranyl groups

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2003.08.039 ◽

2003 ◽

Vol 13 (22) ◽

pp. 4089-4092 ◽

Cited By ~ 35

Author(s):

Yasuyuki Endo ◽

Keisuke Yamamoto ◽

Hiroyuki Kagechika

Keyword(s):

Estrogen Receptor ◽

Drug Design ◽

Binding Affinity ◽

Receptor Binding ◽

Boron Clusters ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding ◽

Design Relation

ChemInform Abstract: RING-SUBSTITUTED 1,2-DIALKYLATED 1,2-BIS(HYDROXYPHENYL)ETHANES. 3. SYNTHESIS, , ESTROGEN RECEPTOR BINDING AFFINITY, AND EVALUATION OF ANTIESTROGENIC AND MAMMARY TUMOR INHIBITING ACTIVITY OF 2,2′-DISUBSTITUTED BUTESTROLS AND 6,6′-DISUB

Chemischer Informationsdienst ◽

10.1002/chin.198448165 ◽

1984 ◽

Vol 15 (48) ◽

Author(s):

R. W. HARTMANN ◽

A. HEINDL ◽

W. SCHWARZ ◽

H. SCHOENENBERGER

Keyword(s):

Estrogen Receptor ◽

Binding Affinity ◽

Receptor Binding ◽

Mammary Tumor ◽

Inhibiting Activity ◽

Receptor Binding Affinity ◽

Estrogen Receptor Binding

SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance

Ring-substituted 1,1,2,2-tetraalkylated 1,2-bis(hydroxyphenyl)ethanes. 4. Synthesis, estrogen receptor binding affinity, and evaluation of antiestrogenic and mammary tumor inhibiting activity of symmetrically disubstituted 1,1,2,2-tetramethyl-1,2-bis(hydroxyphenyl)ethanes

Ring-substituted 1,2-dialkylated 1,2-bis(hydroxyphenyl)ethanes. 1. Synthesis and estrogen receptor binding affinity of 2,2'- and 3,3'-disubstituted hexestrols

Evaluation of Estrogen Receptor Binding Affinity of DDT-Related Compounds and Their Metabolites

ChemInform Abstract: Structure-Based Approach for the Study of Estrogen Receptor Binding Affinity and Subtype Selectivity.

ChemInform Abstract: RING-SUBSTITUTED 1,1,2,2-TETRAALKYLATED 1,2-BIS(HYDROXYPHENYL)ETHANES. 4. SYNTHESIS, ESTROGEN RECEPTOR BINDING AFFINITY, AND EVALUATION OF ANTIESTROGENIC AND MAMMARY TUMOR INHIBITING ACTIVITY OF SYMMETRICALLY DISUBSTITUTED 1,1,2,2-TET

2-Pyridin-2-yl-1H-indole derivatives: Synthesis, estrogen receptor binding affinity, and photophysical properties

ChemInform Abstract: NONSTEROIDAL ESTROGENS: SYNTHESIS AND ESTROGEN RECEPTOR BINDING AFFINITY OF DERIVATIVES OF (3R*,4S*)-3,4-BIS(4-HYDROXYPHENYL)HEXANE (HEXESTROL) AND (2R*,3S*)-2,3-BIS(4-HYDROXYPHENYL)PENTANE (NORHEXESTROL) FUNCTIONALIZED ON THE SIDE CH

QSAR Studies with E-State Index: Predicting Pharmacophore Signals for Estrogen Receptor Binding Affinity of Triphenylacrylonitriles

Utility of boron clusters for drug design. Relation between estrogen receptor binding affinity and hydrophobicity of phenols bearing various types of carboranyl groups

ChemInform Abstract: RING-SUBSTITUTED 1,2-DIALKYLATED 1,2-BIS(HYDROXYPHENYL)ETHANES. 3. SYNTHESIS, , ESTROGEN RECEPTOR BINDING AFFINITY, AND EVALUATION OF ANTIESTROGENIC AND MAMMARY TUMOR INHIBITING ACTIVITY OF 2,2′-DISUBSTITUTED BUTESTROLS AND 6,6′-DISUB

ChemInform Abstract: NONSTEROIDAL ESTROGENS: SYNTHESIS AND ESTROGEN RECEPTOR BINDING AFFINITY OF DERIVATIVES OF (3R,4S)-3,4-BIS(4-HYDROXYPHENYL)HEXANE (HEXESTROL) AND (2R,3S)-2,3-BIS(4-HYDROXYPHENYL)PENTANE (NORHEXESTROL) FUNCTIONALIZED ON THE SIDE CH