-
1
-
-
0033193581
-
Comparative spectra analysis (CoSA): Spectra as three-dimensional molecular descriptors for the prediction of biological activities
-
Bursi R., et al. Comparative spectra analysis (CoSA): Spectra as three-dimensional molecular descriptors for the prediction of biological activities. J. Chem. Inf. Comput. Sci. 39 (1999) 861-867
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 861-867
-
-
Bursi, R.1
-
4
-
-
0034321746
-
13C NMR, infrared absorption and EI mass spectrometric data models of the monodechlorination of chlorobenzenes, chlorophenols, and chloroanilines
-
13C NMR, infrared absorption and EI mass spectrometric data models of the monodechlorination of chlorobenzenes, chlorophenols, and chloroanilines. J. Chem. Inf. Comput. Sci. 40 (2000) 1449-1455
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1449-1455
-
-
Beger, R.D.1
-
5
-
-
0035438399
-
13C NMR quantitative spectrometric data-activity relationship (QSDAR) models to the aromatase enzyme
-
13C NMR quantitative spectrometric data-activity relationship (QSDAR) models to the aromatase enzyme. J. Chem. Inf. Comput. Sci. 41 (2001) 1360-1366
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1360-1366
-
-
Beger, R.D.1
Wilkes, J.G.2
-
7
-
-
1542719072
-
QSAR study on (13)C NMR chemical shifts on carbinol carbon atoms
-
Jaiswal M., and Khadikar P. QSAR study on (13)C NMR chemical shifts on carbinol carbon atoms. Bioorg. Med. Chem. 12 (2004) 1793-1798
-
(2004)
Bioorg. Med. Chem.
, vol.12
, pp. 1793-1798
-
-
Jaiswal, M.1
Khadikar, P.2
-
8
-
-
10644294707
-
Nuclear magnetic resonance (NMR) and quantitative structure-activity relationship (QSAR) studies on the transacylation reactivity of model 1beta-O-acyl glucuronides. II: QSAR modeling of the reaction using both computational and experimental NMR parameters
-
Vanderhoeven S.J., et al. Nuclear magnetic resonance (NMR) and quantitative structure-activity relationship (QSAR) studies on the transacylation reactivity of model 1beta-O-acyl glucuronides. II: QSAR modeling of the reaction using both computational and experimental NMR parameters. Xenobiotica 34 (2004) 889-900
-
(2004)
Xenobiotica
, vol.34
, pp. 889-900
-
-
Vanderhoeven, S.J.1
-
9
-
-
16244422643
-
Novel use of chemical shift in NMR as molecular descriptor: a first report on modeling carbonic anhydrase inhibitor activity and related parameters
-
Khadikar P.V., et al. Novel use of chemical shift in NMR as molecular descriptor: a first report on modeling carbonic anhydrase inhibitor activity and related parameters. Bioorg. Med. Chem Lett. 15 (2005) 931-936
-
(2005)
Bioorg. Med. Chem Lett.
, vol.15
, pp. 931-936
-
-
Khadikar, P.V.1
-
10
-
-
20644444359
-
Nuclear quadrupole resonance spectroscopy in studies of biological active molecular systems - a review
-
Latosinska J.N. Nuclear quadrupole resonance spectroscopy in studies of biological active molecular systems - a review. J. Pharm. Biomed. Anal. 38 (2005) 577-587
-
(2005)
J. Pharm. Biomed. Anal.
, vol.38
, pp. 577-587
-
-
Latosinska, J.N.1
-
11
-
-
84987100711
-
Cross-validation, bootstrapping, and partial least squares compared with multiple regression in conventional QSAR studies
-
Cramer R.D., et al. Cross-validation, bootstrapping, and partial least squares compared with multiple regression in conventional QSAR studies. Quant. Struct.-. Quant. Struct. Act. Relat. 7 (1988) 18-25
-
(1988)
Quant. Struct.-. Quant. Struct. Act. Relat.
, vol.7
, pp. 18-25
-
-
Cramer, R.D.1
-
12
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer R.D., et al. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110 (1988) 5959-5967
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
-
13
-
-
0023677388
-
Three-dimensional structure-activity relationships
-
Marshall G.R., and Cramer R.D. Three-dimensional structure-activity relationships. Trends Pharmacol. Sci. 9 (1988) 285-289
-
(1988)
Trends Pharmacol. Sci.
, vol.9
, pp. 285-289
-
-
Marshall, G.R.1
Cramer, R.D.2
-
14
-
-
0030340218
-
E-state fields: applications to 3D QSAR
-
Kellogg, et al. E-state fields: applications to 3D QSAR. J. Comput. Aided Mol. Des. 10 (1996) 513-520
-
(1996)
J. Comput. Aided Mol. Des.
, vol.10
, pp. 513-520
-
-
Kellogg1
-
15
-
-
0033782755
-
Quantitative comparison of in vitro assays for estrogenic assays
-
Fang H., et al. Quantitative comparison of in vitro assays for estrogenic assays. Environ. Health Prospect 139 (1998) 723-729
-
(1998)
Environ. Health Prospect
, vol.139
, pp. 723-729
-
-
Fang, H.1
-
16
-
-
0029160177
-
Quantitative structure-activity relationship and ecological risk assessment: an overview of predictive aquatic toxicology research
-
Bradbury S.P. Quantitative structure-activity relationship and ecological risk assessment: an overview of predictive aquatic toxicology research. Toxicol. Lett. 79 (1995) 229-237
-
(1995)
Toxicol. Lett.
, vol.79
, pp. 229-237
-
-
Bradbury, S.P.1
-
17
-
-
28944440133
-
Improving the quality of 3D-QSAR by using flexible-ligand receptor models
-
Pei J., et al. Improving the quality of 3D-QSAR by using flexible-ligand receptor models. J. Chem. Inf. Model 45 (2005) 1920-1933
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 1920-1933
-
-
Pei, J.1
-
18
-
-
0032200638
-
QSAR modeling with electrotopological state indices: Corticosteroids
-
De Gregorio, et al. QSAR modeling with electrotopological state indices: Corticosteroids. J. Comput. Aided Mol. Des. 2 (1988) 557-561
-
(1988)
J. Comput. Aided Mol. Des.
, vol.2
, pp. 557-561
-
-
De Gregorio1
-
19
-
-
0030700312
-
Construction of 3D-QSAR models using 4D-QSAR analysis formalism
-
Hopfinger A.J., et al. Construction of 3D-QSAR models using 4D-QSAR analysis formalism. J. Am. Chem. Soc. 119 (1997) 10509-10524
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 10509-10524
-
-
Hopfinger, A.J.1
-
20
-
-
5544240592
-
4D-fingerprints, universal QSAR and QSPR descriptors
-
Senese C.L., et al. 4D-fingerprints, universal QSAR and QSPR descriptors. J. Chem. Inf. Comput. Sci. 44 (2004) 1526-1539
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1526-1539
-
-
Senese, C.L.1
-
21
-
-
0030795434
-
QSAR models for binding of estrogenic compounds to estrogen receptor α and β subtypes
-
Tong W., et al. QSAR models for binding of estrogenic compounds to estrogen receptor α and β subtypes. Endocrinology 138 (1997) 4022-4025
-
(1997)
Endocrinology
, vol.138
, pp. 4022-4025
-
-
Tong, W.1
-
22
-
-
18044382708
-
QSAR models using a large diverse set of estrogens
-
Shi L.M., et al. QSAR models using a large diverse set of estrogens. J. Chem. Inf. Comput. Sci. 41 (2001) 186-195
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 186-195
-
-
Shi, L.M.1
-
23
-
-
18144404059
-
Correlation of boiling points with molecular structure. 1. A training set of 298 diverse organics and a test set of 9 simple inorganics
-
Katritzky A.R., et al. Correlation of boiling points with molecular structure. 1. A training set of 298 diverse organics and a test set of 9 simple inorganics. J. Phys. Chem. 100 (1996) 10400-10407
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10400-10407
-
-
Katritzky, A.R.1
-
24
-
-
33749000228
-
A new substituent constant, π, derived from partition coefficient
-
Fujita T., et al. A new substituent constant, π, derived from partition coefficient. J. Am. Chem. Soc. 86 (1964) 5175-5180
-
(1964)
J. Am. Chem. Soc.
, vol.86
, pp. 5175-5180
-
-
Fujita, T.1
-
25
-
-
0021529312
-
Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules
-
Klopman G. Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules. J. Am. Chem. Soc. 106 (1984) 7315-7321
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 7315-7321
-
-
Klopman, G.1
-
26
-
-
0026778110
-
MULTICASE1. A hierarchial computer automated structure evaluation program
-
Klopman G. MULTICASE1. A hierarchial computer automated structure evaluation program. Quant. Struct. Act. Rel. 11 (1992) 176-184
-
(1992)
Quant. Struct. Act. Rel.
, vol.11
, pp. 176-184
-
-
Klopman, G.1
-
27
-
-
0027518573
-
Structure-activity relationships from molecular similarity matrices
-
Good A.C., et al. Structure-activity relationships from molecular similarity matrices. J. Med. Chem. 36 (1993) 433-438
-
(1993)
J. Med. Chem.
, vol.36
, pp. 433-438
-
-
Good, A.C.1
-
28
-
-
0029160177
-
Quantitative structure-activity relationship and ecological risk assessment: an overview of predictive aquatic toxicology research
-
Bradbury S.P. Quantitative structure-activity relationship and ecological risk assessment: an overview of predictive aquatic toxicology research. Toxicol Letts 79 (1995) 229-237
-
(1995)
Toxicol Letts
, vol.79
, pp. 229-237
-
-
Bradbury, S.P.1
-
29
-
-
0027308278
-
Secondary and tertiary structural effects on protein NMR chemical shifts: an ab initio approach
-
De Dios A.C., et al. Secondary and tertiary structural effects on protein NMR chemical shifts: an ab initio approach. Science 260 (1993) 1491-1496
-
(1993)
Science
, vol.260
, pp. 1491-1496
-
-
De Dios, A.C.1
-
30
-
-
0033003335
-
Protein backbone angle restraints from searching a database for chemical shift and sequence homology
-
Cornilescu G., et al. Protein backbone angle restraints from searching a database for chemical shift and sequence homology. J. Biomol. NMR 13 (1999) 289-302
-
(1999)
J. Biomol. NMR
, vol.13
, pp. 289-302
-
-
Cornilescu, G.1
-
31
-
-
0031217977
-
Protein φ{symbol} and ψ dihedral restraints determined from multidimensional hypersurface correlations of backbone chemical shifts and their use in the determination of protein tertiary structures
-
Beger R.D., and Bolton P.H. Protein φ{symbol} and ψ dihedral restraints determined from multidimensional hypersurface correlations of backbone chemical shifts and their use in the determination of protein tertiary structures. J. Biomol. NMR 10 (1997) 129-142
-
(1997)
J. Biomol. NMR
, vol.10
, pp. 129-142
-
-
Beger, R.D.1
Bolton, P.H.2
-
32
-
-
0028673594
-
Chemical shifts as a tool for structure determination
-
Wishart D.S., and Sykes B.D. Chemical shifts as a tool for structure determination. Methods Enzymol. 239 (1994) 363-392
-
(1994)
Methods Enzymol.
, vol.239
, pp. 363-392
-
-
Wishart, D.S.1
Sykes, B.D.2
-
34
-
-
0034740868
-
13C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroid binding to the corticosteroid binding globulin
-
13C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroid binding to the corticosteroid binding globulin. J. Comput. Aided Mol. Des. 15 (2001) 659-669
-
(2001)
J. Comput. Aided Mol. Des.
, vol.15
, pp. 659-669
-
-
Beger, R.D.1
Wilkes, J.G.2
-
35
-
-
0036708530
-
Developing comparative structural connectivity spectra analysis (CoSCoSA) models of steroid binding to the corticosteroid binding globulin
-
Beger R.D., et al. Developing comparative structural connectivity spectra analysis (CoSCoSA) models of steroid binding to the corticosteroid binding globulin. J. Chem. Inf. Comput. Sci. 42 (2002) 1123-1131
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1123-1131
-
-
Beger, R.D.1
-
36
-
-
12044252858
-
Methodological advances in protein NMR
-
Bax A., and Grzesiek S. Methodological advances in protein NMR. Acc. Chem. Res. 26 (1993) 131-138
-
(1993)
Acc. Chem. Res.
, vol.26
, pp. 131-138
-
-
Bax, A.1
Grzesiek, S.2
-
37
-
-
0006393051
-
Two-dimensional spectroscopy. Application to nuclear magnetic resonance
-
Aue W.P., et al. Two-dimensional spectroscopy. Application to nuclear magnetic resonance. J. Chem. Phys. 64 (1976) 2229-2246
-
(1976)
J. Chem. Phys.
, vol.64
, pp. 2229-2246
-
-
Aue, W.P.1
-
38
-
-
0000195671
-
Natural abundance nitrogen-15 NMR by enhanced heteronuclear spectroscopy
-
Bodenhausen G., and Ruben D.J. Natural abundance nitrogen-15 NMR by enhanced heteronuclear spectroscopy. Chem. Phys. Lett. 69 (1980) 185-189
-
(1980)
Chem. Phys. Lett.
, vol.69
, pp. 185-189
-
-
Bodenhausen, G.1
Ruben, D.J.2
-
39
-
-
0000762913
-
Sensitivity-enhanced correlation of 15N and 1H chemical shifts in natural-abundance samples via multiple quantum coherence
-
Bax A., et al. Sensitivity-enhanced correlation of 15N and 1H chemical shifts in natural-abundance samples via multiple quantum coherence. J. Am. Chem. Soc. 105 (1983) 7188-7190
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 7188-7190
-
-
Bax, A.1
-
40
-
-
0345311216
-
1H and 13C Assignments from sensitivity-enhanced detection of heteronuclear multiple-bond connectivity by 2D multiple quantum NMR
-
Bax A., and Summers M.F. 1H and 13C Assignments from sensitivity-enhanced detection of heteronuclear multiple-bond connectivity by 2D multiple quantum NMR. J. Am. Chem. Soc. 108 (1986) 2093-2094
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 2093-2094
-
-
Bax, A.1
Summers, M.F.2
-
41
-
-
0019327003
-
A two-dimensional nuclear Overhauser enhancement (2D NOE) experiment for the elucidation of complete proton-proton cross-relaxation networks in biological macromolecules
-
Kumar A., et al. A two-dimensional nuclear Overhauser enhancement (2D NOE) experiment for the elucidation of complete proton-proton cross-relaxation networks in biological macromolecules. Biochem. Biophys. Res. Commun. 95 (1980) 1-6
-
(1980)
Biochem. Biophys. Res. Commun.
, vol.95
, pp. 1-6
-
-
Kumar, A.1
-
42
-
-
0023475020
-
Three-dimensional structure of potato carboxypeptidase inhibitor in solution. A study using nuclear magnetic resonance, distance geometry, and restrained molecular dynamics
-
Clore G.M., et al. Three-dimensional structure of potato carboxypeptidase inhibitor in solution. A study using nuclear magnetic resonance, distance geometry, and restrained molecular dynamics. Biochemistry 26 (1987) 8012-8023
-
(1987)
Biochemistry
, vol.26
, pp. 8012-8023
-
-
Clore, G.M.1
-
43
-
-
0036821002
-
Combining NMR spectral and structural data to form models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding to the AhR
-
Beger R.D., et al. Combining NMR spectral and structural data to form models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding to the AhR. J. Comput. Aided Mol. Des. 16 (2002) 727-740
-
(2002)
J. Comput. Aided Mol. Des.
, vol.16
, pp. 727-740
-
-
Beger, R.D.1
-
44
-
-
33646115793
-
13C NMR spectral data to model a diverse set of estrogens
-
13C NMR spectral data to model a diverse set of estrogens. Internet Electronic J. Mol. Design 2 (2003) 435-453
-
(2003)
Internet Electronic J. Mol. Design
, vol.2
, pp. 435-453
-
-
Beger, R.D.1
-
45
-
-
0035994088
-
Comparative structural connectivity spectra analysis (CoSCoSA) models of steroids binding to the aromatase enzyme
-
Beger R.D., and Wilkes J.G. Comparative structural connectivity spectra analysis (CoSCoSA) models of steroids binding to the aromatase enzyme. J. Mol. Recognit. 15 (2002) 154-162
-
(2002)
J. Mol. Recognit.
, vol.15
, pp. 154-162
-
-
Beger, R.D.1
Wilkes, J.G.2
-
47
-
-
0344808987
-
-
Joklik W.K., Wilett H.P., et al. (Eds), Appleton & Lange
-
Zinsser H. In: Joklik W.K., Wilett H.P., et al. (Eds). Zinsser Microbiology. 19th edn (1988), Appleton & Lange 128-160
-
(1988)
Zinsser Microbiology. 19th edn
, pp. 128-160
-
-
Zinsser, H.1
-
48
-
-
84889804431
-
Combining NMR spectral information with associated structural features to form computationally non-intensive, rugged, and objective models of biological activity
-
Shayne C.G. (Ed), John Wiley & Sons Publisher
-
Beger R.D., et al. Combining NMR spectral information with associated structural features to form computationally non-intensive, rugged, and objective models of biological activity. In: Shayne C.G. (Ed). Drug Discovery Handbook Volume 1: Pharmaceutical Development and Research Handbook (2005), John Wiley & Sons Publisher 227-286
-
(2005)
Drug Discovery Handbook Volume 1: Pharmaceutical Development and Research Handbook
, pp. 227-286
-
-
Beger, R.D.1
-
49
-
-
0035994076
-
Conformational analysis of bacterial cell wall peptides indicates how particular conformations have influenced the evolution of penicillin-binding proteins, b-lactam antibiotics and antibiotic resistance mechanisms
-
Grail B.M., and Payne J.W. Conformational analysis of bacterial cell wall peptides indicates how particular conformations have influenced the evolution of penicillin-binding proteins, b-lactam antibiotics and antibiotic resistance mechanisms. J. Mol. Recognit. 15 (2002) 113-125
-
(2002)
J. Mol. Recognit.
, vol.15
, pp. 113-125
-
-
Grail, B.M.1
Payne, J.W.2
-
50
-
-
0023264006
-
A quantitative structure-activity relationship analysis of some 4-aminophenyl sulfone antibacterial agents using linear free energy and molecular modeling methods
-
Compadre R.L.L., et al. A quantitative structure-activity relationship analysis of some 4-aminophenyl sulfone antibacterial agents using linear free energy and molecular modeling methods. J. Med. Chem. 30 (1987) 900-906
-
(1987)
J. Med. Chem.
, vol.30
, pp. 900-906
-
-
Compadre, R.L.L.1
-
51
-
-
0027166270
-
Empirical scale of side-chain conformational entropy in protein folding
-
Pickett S.D., and Sternberg M.J.E. Empirical scale of side-chain conformational entropy in protein folding. J. Mol. Biol. 231 (1993) 825-839
-
(1993)
J. Mol. Biol.
, vol.231
, pp. 825-839
-
-
Pickett, S.D.1
Sternberg, M.J.E.2
-
52
-
-
0000127140
-
Method for estimating the configurational entropy of macromolecules
-
Karplus M., and Kushick J.N. Method for estimating the configurational entropy of macromolecules. Macromolecules 14 (1981) 325-332
-
(1981)
Macromolecules
, vol.14
, pp. 325-332
-
-
Karplus, M.1
Kushick, J.N.2
-
53
-
-
0034321746
-
13C NMR, infrared absorption and EI mass spectrometric data monodechlorination models of chlorobenzenes, chlorophenols, and chloroanilines
-
13C NMR, infrared absorption and EI mass spectrometric data monodechlorination models of chlorobenzenes, chlorophenols, and chloroanilines. J. Chem. Inf. Comput. Sci. 40 (2000) 1449-1455
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1449-1455
-
-
Beger, R.D.1
|