-
1
-
-
0005910987
-
The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients
-
Hansch, C.; Muir, R. M.; Fujita, T.; Maloney, P. P.; Geiger, E.; Streich, M. The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients. J. Am. Chem. Soc. 1963, 85, 2817-2824.
-
(1963)
J. Am. Chem. Soc.
, vol.85
, pp. 2817-2824
-
-
Hansch, C.1
Muir, R.M.2
Fujita, T.3
Maloney, P.P.4
Geiger, E.5
Streich, M.6
-
2
-
-
33749000228
-
A New Substituent Constant, π, Derived from Partition Coefficients
-
Fujita, T.; Iwasa, J.; Hansch, C. A New Substituent Constant, π, Derived from Partition Coefficients. J. Am. Chem. Soc. 1964, 86, 5175-5180.
-
(1964)
J. Am. Chem. Soc.
, vol.86
, pp. 5175-5180
-
-
Fujita, T.1
Iwasa, J.2
Hansch, C.3
-
3
-
-
33747866218
-
Some Relations between Reaction Rates and Equilibrium Constants
-
Hammett, L. P. Some Relations Between Reaction Rates and Equilibrium Constants. Chem. Rev. 1935, 17, 125-136.
-
(1935)
Chem. Rev.
, vol.17
, pp. 125-136
-
-
Hammett, L.P.1
-
4
-
-
0003955925
-
Exploring QSAR
-
Heller, S. R., Ed.; American Chemical Society: Washington, DC
-
Hansch, C.; Leo, A. Exploring QSAR. In Fundamentals and Applications in Chemistry and Biology; Heller, S. R., Ed.; American Chemical Society: Washington, DC, 1995.
-
(1995)
Fundamentals and Applications in Chemistry and Biology
-
-
Hansch, C.1
Leo, A.2
-
5
-
-
0003452899
-
-
Heller, S. R., Ed.; American Chemical Society: Washington, DC
-
Hansch, C.; Leo, A.; Hoekman, D. In Exploring QSAR: Hydrophobic, Electronic, and Steric Constants; Heller, S. R., Ed.; American Chemical Society: Washington, DC, 1995.
-
(1995)
Exploring QSAR: Hydrophobic, Electronic, and Steric Constants
-
-
Hansch, C.1
Leo, A.2
Hoekman, D.3
-
6
-
-
0000910008
-
-
Ariens, E. J., Ed.; Academic Press: New York
-
Verloop, A.; Hoogenstraaten, W.; Tipker, J. In Drug Design; Ariens, E. J., Ed.; Academic Press: New York, 1976; Vol. VII, p 165.
-
(1976)
Drug Design
, vol.7
, pp. 165
-
-
Verloop, A.1
Hoogenstraaten, W.2
Tipker, J.3
-
7
-
-
8644280181
-
On Characterization of Molecular Branching
-
Randic, M. On Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6609-6615
-
-
Randic, M.1
-
10
-
-
0000805679
-
The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: Cambridge, U.K.
-
Hall, L. H.; Kier, L. B. The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling. In Reviews in Computational Chemistry II: Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: Cambridge, U.K., 1991; pp 367-422.
-
(1991)
Reviews in Computational Chemistry II
, pp. 367-422
-
-
Hall, L.H.1
Kier, L.B.2
-
11
-
-
0025615749
-
Quantitative Structure-Retention Relationship Studies of Odor-Active Aliphatic Compounds with Oxygen-Containing Functional Groups
-
Anker, L. S.; Jurs, P. C. Quantitative Structure-Retention Relationship Studies of Odor-Active Aliphatic Compounds with Oxygen-Containing Functional Groups. Anal. Chem. 1990, 62, 2676-2687.
-
(1990)
Anal. Chem.
, vol.62
, pp. 2676-2687
-
-
Anker, L.S.1
Jurs, P.C.2
-
12
-
-
0000051270
-
Carbon-13 Nuclear Magnetic Resonance Spectrum Simulation
-
Jurs, P. C.; Ball, J. W.; Anker, L. S. Carbon-13 Nuclear Magnetic Resonance Spectrum Simulation. J. Chem. Inf. Comput. Sci. 1992, 32, 272-278.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 272-278
-
-
Jurs, P.C.1
Ball, J.W.2
Anker, L.S.3
-
13
-
-
0028429968
-
Prediction of Aqueous Solubility of Organic Compounds
-
Nelson, T. M.; Jurs, P. C. Prediction of Aqueous Solubility of Organic Compounds. J. Chem. Inf. Comput. Sci. 1994, 34, 601-609.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 601-609
-
-
Nelson, T.M.1
Jurs, P.C.2
-
14
-
-
0001273361
-
Computer-Assisted Study of the Relationship between Molecular Structure and Surface Tension of Organic Compounds
-
Stanton, D. T.; Jurs, P. C. Computer-Assisted Study of the Relationship between Molecular Structure and Surface Tension of Organic Compounds. J. Chem. Inf. Comput. Sci. 1992, 32, 109-115.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 109-115
-
-
Stanton, D.T.1
Jurs, P.C.2
-
15
-
-
0001681052
-
The Collinearity Problem in Linear Regression. the Partial Least Squares (PLS) Approach to Generalized Inverses
-
Wold, S.; Ruhe, A.; Wold, H.; Dunn, W. J., III. The Collinearity Problem in Linear Regression. The Partial Least Squares (PLS) Approach to Generalized Inverses. SIAM J. Sci. Stat. Comput. 1984, 5, 735-743.
-
(1984)
SIAM J. Sci. Stat. Comput.
, vol.5
, pp. 735-743
-
-
Wold, S.1
Ruhe, A.2
Wold, H.3
Dunn W.J. III4
-
16
-
-
11144325691
-
Partial Least Squares Regression: A Tutorial
-
Geladi, P.; Kowalski, B. R. Partial Least Squares Regression: A Tutorial. Anal. Chim. Acta 1986, 185, 1-17.
-
(1986)
Anal. Chim. Acta
, vol.185
, pp. 1-17
-
-
Geladi, P.1
Kowalski, B.R.2
-
17
-
-
0023192524
-
Peptide Quantitative Structure-Activity Relationships, a Multivariate Approach
-
Hellberg, S.; Sjostrom, M.; Skagerberg, B.; Wold, S. Peptide Quantitative Structure-Activity Relationships, a Multivariate Approach. J. Med. Chem. 1987, 30, 1126-1135.
-
(1987)
J. Med. Chem.
, vol.30
, pp. 1126-1135
-
-
Hellberg, S.1
Sjostrom, M.2
Skagerberg, B.3
Wold, S.4
-
18
-
-
33847086085
-
A QSAR Investigation of Dihydrofolate Reductase Inhibition by Baker Triazines Based upon Molecular Shape Analysis
-
Hopfinger, A. J. A QSAR Investigation of Dihydrofolate Reductase Inhibition by Baker Triazines Based upon Molecular Shape Analysis. J. Am. Chem. Soc. 1980, 102, 7196-7206.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 7196-7206
-
-
Hopfinger, A.J.1
-
19
-
-
0018677896
-
Distance Geometry Approach to Rationalizing Binding Data
-
Crippen, G. M. Distance Geometry Approach to Rationalizing Binding Data. J. Med. Chem. 1979, 22, 988-997.
-
(1979)
J. Med. Chem.
, vol.22
, pp. 988-997
-
-
Crippen, G.M.1
-
20
-
-
0019126041
-
Quantitative Structure-Activity Relationships by Distance Geometry: Systematic Analysis of Dihydrofolate Reductase Inhibitors
-
Crippen, G. M. Quantitative Structure-Activity Relationships by Distance Geometry: Systematic Analysis of Dihydrofolate Reductase Inhibitors. J. Med. Chem. 1980, 25, 599-606.
-
(1980)
J. Med. Chem.
, vol.25
, pp. 599-606
-
-
Crippen, G.M.1
-
21
-
-
84988053783
-
Voronoi Binding Site Models: Calculation of Binding Models and Influence of Drug Binding Data Accuracy
-
Boulu, L. G.; Crippen, G. M. Voronoi Binding Site Models: Calculation of Binding Models and Influence of Drug Binding Data Accuracy. J. Comput. Chem. 1989, 10, 673-682.
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 673-682
-
-
Boulu, L.G.1
Crippen, G.M.2
-
22
-
-
0030240344
-
Conformational Analysis, Molecular Shape Comparison, and Pharmacophore Identification of Different Allosteric Modulators of Muscarinic Receptors
-
Holzbrabe, U.; Hopfinger, A. J.; Conformational Analysis, Molecular Shape Comparison, and Pharmacophore Identification of Different Allosteric Modulators of Muscarinic Receptors. J. Chem. Inf. Comput. Sci. 1996, 56, 1018-1024.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.56
, pp. 1018-1024
-
-
Holzbrabe, U.1
Hopfinger, A.J.2
-
23
-
-
0029335446
-
A 3D-QSAR Study of Anticoccidial Triazines Using Molecular Shape Analysis
-
Rhyu, K.-B.; Patel, H. C.; Hopfinger, A. J. A 3D-QSAR Study of Anticoccidial Triazines Using Molecular Shape Analysis. J. Chem. Inf. Comput. Sci. 1995, 35, 771-778.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 771-778
-
-
Rhyu, K.-B.1
Patel, H.C.2
Hopfinger, A.J.3
-
24
-
-
0027996507
-
Construction of a Molecular Shape Analysis-Three-Dimensional Quantitative Structure-Analysis Relationship for an Analog Series of Pyridobenzodiazepinone Inhibitors of Muscarinic 2 and 3 Receptors
-
Burke, B. J.; Dunn, W. J.; Hopfinger, A. J. Construction of a Molecular Shape Analysis-Three-Dimensional Quantitative Structure-Analysis Relationship for an Analog Series of Pyridobenzodiazepinone Inhibitors of Muscarinic 2 and 3 Receptors. J. Med. Chem. 1994, 37, 3775-3788.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 3775-3788
-
-
Burke, B.J.1
Dunn, W.J.2
Hopfinger, A.J.3
-
25
-
-
0028020291
-
A Generalized Formalism of Three-Dimensional Quantitative Structure-Property Relationship Analysis for Flexible Molecules Using Tensor Representation
-
Hopfinger, A. J.; Burke, B. J.; Dunn, W. J. A Generalized Formalism of Three-Dimensional Quantitative Structure-Property Relationship Analysis for Flexible Molecules Using Tensor Representation. J. Med. Chem. 1994, 37, 3768-3774.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 3768-3774
-
-
Hopfinger, A.J.1
Burke, B.J.2
Dunn, W.J.3
-
26
-
-
0028004476
-
Three-Dimensional Molecular Shape Analysis-Quantitative Structure-Activity Relationship of a Series of Cholecystokinin-a Receptor Antagonists
-
Tokarski, J. S.; Hopfinger, A. J. Three-Dimensional Molecular Shape Analysis-Quantitative Structure-Activity Relationship of a Series of Cholecystokinin-A Receptor Antagonists. J. Med. Chem. 1994, 37, 3639-3654.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 3639-3654
-
-
Tokarski, J.S.1
Hopfinger, A.J.2
-
27
-
-
0023802237
-
A Molecular Shape Analysis and Quantitative Structure-Activity Relationship Investigation of Some Triazine-Antifolate Inhibitors of Leishmania Dihydrofolate Reductase
-
Koehler, M. G.; Rowberg-Schaefer, K.; Hopfinger, A. J. A Molecular Shape Analysis and Quantitative Structure-Activity Relationship Investigation of Some Triazine-Antifolate Inhibitors of Leishmania Dihydrofolate Reductase. Arch. Biochem. Biophys. 1988, 266 (1), 152-161.
-
(1988)
Arch. Biochem. Biophys.
, vol.266
, Issue.1
, pp. 152-161
-
-
Koehler, M.G.1
Rowberg-Schaefer, K.2
Hopfinger, A.J.3
-
28
-
-
0027131603
-
Analysis of Cocaine Receptor Site Ligand Binding by Three-Dimensional Voronoi Site Modeling Approach
-
Srivastava, S.; Crippen, G. M. Analysis of Cocaine Receptor Site Ligand Binding by Three-Dimensional Voronoi Site Modeling Approach. J. Med. Chem. 1993, 36, 3572-3579.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 3572-3579
-
-
Srivastava, S.1
Crippen, G.M.2
-
29
-
-
0027443717
-
Voronoi Modeling: The Binding of Triazines and Pyrimidines to L. casei Dihydrofolate Reductase
-
Bradley, M. P.; Crippen, G. M. Voronoi Modeling: The Binding of Triazines and Pyrimidines to L. casei Dihydrofolate Reductase. J. Med. Chem. 1993, 36, 3171-3177.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 3171-3177
-
-
Bradley, M.P.1
Crippen, G.M.2
-
30
-
-
0026209073
-
Fast Drug-Receptor Mapping by Site-Directed Distances: A Novel Method of Predicting New Pharmacological Leads
-
Smellie, A. S.; Crippen, G. M.; Richards, W. G. Fast Drug-Receptor Mapping by Site-Directed Distances: A Novel Method of Predicting New Pharmacological Leads. J. Chem. Inf. Comput. Sci. 1991, 31, 386-392.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 386-392
-
-
Smellie, A.S.1
Crippen, G.M.2
Richards, W.G.3
-
31
-
-
0025138541
-
Voronoi Binding Site Model of a Polycyclic Aromatic Hydrocarbon Binding Protein
-
Boulu, L. G.; Crippen, G. M.; Barton, H. A. Voronoi Binding Site Model of a Polycyclic Aromatic Hydrocarbon Binding Protein. J. Med. Chem. 1990, 33, 771-775.
-
(1990)
J. Med. Chem.
, vol.33
, pp. 771-775
-
-
Boulu, L.G.1
Crippen, G.M.2
Barton, H.A.3
-
32
-
-
0024510210
-
Analysis of the in Vitro Antiviral Activity of Certain Ribonucleosides against Para-influenza Virus Using a Novel Computer Aided Receptor Modeling Procedure
-
Ghose, A. K.; Crippen, G. M.; Revankar, G. R. Analysis of the in Vitro Antiviral Activity of Certain Ribonucleosides against Para-influenza Virus Using a Novel Computer Aided Receptor Modeling Procedure. J. Med. Chem. 1989, 32, 746-756.
-
(1989)
J. Med. Chem.
, vol.32
, pp. 746-756
-
-
Ghose, A.K.1
Crippen, G.M.2
Revankar, G.R.3
-
33
-
-
0023751431
-
Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins
-
Cramer, R. D., III; Patterson, D. E.; Bunce, J. D. Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins. J Am. Chem. Soc. 1988, 110, 5959-5967.
-
(1988)
J Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer R.D. III1
Patterson, D.E.2
Bunce, J.D.3
-
34
-
-
0029874114
-
Three-Dimensional Quantitative Structure-Activity Relationships for Androgen Receptor Ligands
-
Waller, C. L.; Juma, B. W.; Gray, L. E., Jr.; Kelce, W. R. Three-Dimensional Quantitative Structure-Activity Relationships for Androgen Receptor Ligands. Toxicol. Appl. Pharmacol. 1996, 137 (2), 219-227.
-
(1996)
Toxicol. Appl. Pharmacol.
, vol.137
, Issue.2
, pp. 219-227
-
-
Waller, C.L.1
Juma, B.W.2
Gray L.E., Jr.3
Kelce, W.R.4
-
35
-
-
0029852499
-
Ligand-Based Identification of Environmental Estrogens
-
Waller, C. L.; Oprea, T. I.; Chae, K.; Park, H. K.; Korach, K. S.; Laws, S. C.; Wiese, T. E.; Kelce, W. R.; Gray, L. E., Jr. Ligand-Based Identification of Environmental Estrogens. Chem. Res. Toxicol. 1996, 9, 1240-1248.
-
(1996)
Chem. Res. Toxicol.
, vol.9
, pp. 1240-1248
-
-
Waller, C.L.1
Oprea, T.I.2
Chae, K.3
Park, H.K.4
Korach, K.S.5
Laws, S.C.6
Wiese, T.E.7
Kelce, W.R.8
Gray L.E., Jr.9
-
36
-
-
0028978788
-
Three-Dimensional Quantitative Structure-Activity Relationships of Dioxins and Dioxin-Like Compounds: Model Validation and Ah Receptor Characterization
-
Waller, C. L.; McKinney, J. D. Three-Dimensional Quantitative Structure-Activity Relationships of Dioxins and Dioxin-Like Compounds: Model Validation and Ah Receptor Characterization. Chem. Res. Toxicol. 1995, 8, 847-858.
-
(1995)
Chem. Res. Toxicol.
, vol.8
, pp. 847-858
-
-
Waller, C.L.1
McKinney, J.D.2
-
37
-
-
0029086592
-
Using Three-Dimensional Quantitative Structure-Activity Relationships to Examine Estrogen Receptor Binding Affinities of Polychiorinated Hydroxybiphenyls
-
Waller, C. L.; Minor, D. L.; McKinney, J. D. Using Three-Dimensional Quantitative Structure-Activity Relationships to Examine Estrogen Receptor Binding Affinities of Polychiorinated Hydroxybiphenyls. Environ. Health Perspect. 1995, 103, 702-707.
-
(1995)
Environ. Health Perspect
, vol.103
, pp. 702-707
-
-
Waller, C.L.1
Minor, D.L.2
McKinney, J.D.3
-
38
-
-
0027978699
-
3D-QSAR of Human Immunodeficiency Virus (I) Protease Inhibitors. III. Interpretation of CoMFA Results
-
Oprea, T. I.; Waller, C. L.; Marshall, G. R. 3D-QSAR of Human Immunodeficiency Virus (I) Protease Inhibitors. III. Interpretation of CoMFA Results. Drug Des. Discovery. 1994, 12 (1), 29-51.
-
(1994)
Drug Des. Discovery
, vol.12
, Issue.1
, pp. 29-51
-
-
Oprea, T.I.1
Waller, C.L.2
Marshall, G.R.3
-
39
-
-
0028237444
-
Three-Dimensional Quantitative Structure-Activity Relationship of Human Immunodeficiency Virus (I) Protease Inhibitors. 2. Predictive Power Using Limited Exploration of Alternate Binding Modes
-
Oprea, T. I.; Waller, C. L.; Marshall, G. R. Three-Dimensional Quantitative Structure-Activity Relationship of Human Immunodeficiency Virus (I) Protease Inhibitors. 2. Predictive Power Using Limited Exploration of Alternate Binding Modes. J. Med. Chem. 1994, 37, 2206-2215.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 2206-2215
-
-
Oprea, T.I.1
Waller, C.L.2
Marshall, G.R.3
-
40
-
-
0027762073
-
Three-Dimensional QSAR of Human Immunodeficiency Virus (I) Protease Inhibitors. 1. a CoMFa Study Employing Experimentally-Determined Alignment Rules
-
Waller, C. L.; Oprea, T. I.; Giolitti, A.; Marshall, G. R. Three-Dimensional QSAR of Human Immunodeficiency Virus (I) Protease Inhibitors. 1. A CoMFA Study Employing Experimentally-Determined Alignment Rules. J. Med. Chem. 1993, 36, 4152-4160.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 4152-4160
-
-
Waller, C.L.1
Oprea, T.I.2
Giolitti, A.3
Marshall, G.R.4
-
41
-
-
0027308233
-
Three-Dimensional Quantitative Structure-Activity Relationship of Angiotesin-Converting Enzyme and Thermolysin Inhibitors. II. a Comparison of CoMFa Models Incorporating Molecular Orbital Fields and Desolvation Free Energies Based on Active-Analog and Complementary-Receptor-Field Alignment Rules
-
Waller, C. L.; Marshall, G. R. Three-Dimensional Quantitative Structure-Activity Relationship of Angiotesin-Converting Enzyme and Thermolysin Inhibitors. II. A Comparison of CoMFA Models Incorporating Molecular Orbital Fields and Desolvation Free Energies Based on Active-Analog and Complementary-Receptor-Field Alignment Rules. J. Med. Chem. 1993, 36, 2390-2403.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 2390-2403
-
-
Waller, C.L.1
Marshall, G.R.2
-
42
-
-
0030159247
-
Three-Dimensional Quantitative Structure-Activity Relationships of Steroid Aromatase Inhibitors
-
Oprea, T. I.; Garcia, A. E. Three-Dimensional Quantitative Structure-Activity Relationships of Steroid Aromatase Inhibitors. J. Comput.-Aided Mol. Des. 1996, 10, 186-200.
-
(1996)
J. Comput.-Aided Mol. Des.
, vol.10
, pp. 186-200
-
-
Oprea, T.I.1
Garcia, A.E.2
-
43
-
-
0025816211
-
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
-
Kim, K. H.; Martin, Y. C. 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. J. Med. Chem. 1991, 34, 2056-2060.
-
(1991)
J. Med. Chem.
, vol.34
, pp. 2056-2060
-
-
Kim, K.H.1
Martin, Y.C.2
-
44
-
-
0000261607
-
Structure-Based Alignment and Comparative Molecular Field Analysis of Acetylcholinesterase Inhibitors
-
Cho, S. J.; Garsia, M. L.; Bier, J.; Tropsha, A. Structure-Based Alignment and Comparative Molecular Field Analysis of Acetylcholinesterase Inhibitors. J. Med. Chem. 1996, 39, 5064-5071.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 5064-5071
-
-
Cho, S.J.1
Garsia, M.L.2
Bier, J.3
Tropsha, A.4
-
45
-
-
0001056916
-
Antitumor Agents. 163. Three-Dimensional Quantitative Structure-Activity Relationship Study of 4′-O-Demethylepipodophyllotoxin Analogs Using the Modified CoMFA/q2-GRS Approach
-
Cho, S. J.; Tropsha, A.; Suffness, M.; Cheng, Y. C.; Lee, K. H. Antitumor Agents. 163. Three-Dimensional Quantitative Structure-Activity Relationship Study of 4′-O-Demethylepipodophyllotoxin Analogs Using the Modified CoMFA/q2-GRS Approach. J. Med. Chem. 1996, 39, 1383-1395.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 1383-1395
-
-
Cho, S.J.1
Tropsha, A.2
Suffness, M.3
Cheng, Y.C.4
Lee, K.H.5
-
46
-
-
0029230341
-
Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing
-
Sutter, J. M.; Dixon, S. L.; Jurs, P. C. Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing. J. Chem. Inf. Comput. Sci. 1995, 35, 77-84.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 77-84
-
-
Sutter, J.M.1
Dixon, S.L.2
Jurs, P.C.3
-
47
-
-
0028467707
-
Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
-
Rogers, D.; Hopfinger, A. J. Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 854-866.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 854-866
-
-
Rogers, D.1
Hopfinger, A.J.2
-
48
-
-
0028046665
-
Variable Selection in QSAR Studies. I. An Evolutionary Algorithm
-
Kubinyi, H. Variable Selection in QSAR Studies. I. An Evolutionary Algorithm. Quant. Struct.-Act. Relat. 1994, 13, 285-294.
-
(1994)
Quant. Struct.-Act. Relat.
, vol.13
, pp. 285-294
-
-
Kubinyi, H.1
-
49
-
-
0028597381
-
Variable Selection in QSAR Studies. II. a Highly Efficient Combination of Systematic Search and Evolution
-
Kubinyi, H. Variable Selection in QSAR Studies. II. A Highly Efficient Combination of Systematic Search and Evolution. Quant. Struct.-Act. Relat. 1994, 13, 393-401.
-
(1994)
Quant. Struct.-Act. Relat.
, vol.13
, pp. 393-401
-
-
Kubinyi, H.1
-
50
-
-
0028548591
-
Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
-
Luke, B. T. Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 1279-1287.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1279-1287
-
-
Luke, B.T.1
-
51
-
-
0029970338
-
Evolutionary Optimization in Quantitative Structure-Activity Relationship: An Application of Genetic Neural Networks
-
So, S. S.; Karplus, M. Evolutionary Optimization in Quantitative Structure-Activity Relationship: An Application of Genetic Neural Networks. J. Med. Chem. 1996, 39, 1521-1530.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 1521-1530
-
-
So, S.S.1
Karplus, M.2
-
52
-
-
0027310371
-
Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D-QSAR Problems
-
Baroni, M.; Costantino, G.; Cruciani, G.; Riganelli, D.; Valigi, R.; Clementi, S. Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D-QSAR Problems. Quant. Struct.-Act. Relat. 1993, 12, 9-20.
-
(1993)
Quant. Struct.-Act. Relat.
, vol.12
, pp. 9-20
-
-
Baroni, M.1
Costantino, G.2
Cruciani, G.3
Riganelli, D.4
Valigi, R.5
Clementi, S.6
-
53
-
-
0029655006
-
Cross-Validated R2-Guided Region Selection for Comparative Molecular Field Analysis: A Simple Method to Achieve Consistent Results
-
Cho, S. J.; Tropsha, A. Cross-Validated R2-Guided Region Selection for Comparative Molecular Field Analysis: A Simple Method To Achieve Consistent Results. J. Med. Chem. 1995, 38, 1060-1066.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 1060-1066
-
-
Cho, S.J.1
Tropsha, A.2
-
54
-
-
0000474453
-
GA Strategy for Variable Selection in QSAR Studies: GA-Based Region Selection for CoMFA Modeling
-
Kimura, T.; Hasegawa, K.; Funatsu, K. GA Strategy for Variable Selection in QSAR Studies: GA-Based Region Selection for CoMFA Modeling, J. Chem. Info. Comp. Sci. 1998, 38, 276-282.
-
(1998)
J. Chem. Info. Comp. Sci.
, vol.38
, pp. 276-282
-
-
Kimura, T.1
Hasegawa, K.2
Funatsu, K.3
-
55
-
-
0026075594
-
Applications of Neural Networks in Quantitative Structure-Activity Relationships of Dihydrofolate Reductase Inhibitors
-
Andrea, T. A.; Kalayeh, H. Applications of Neural Networks in Quantitative Structure-Activity Relationships of Dihydrofolate Reductase Inhibitors. J. Med. Chem. 1991, 34, 2824-2836.
-
(1991)
J. Med. Chem.
, vol.34
, pp. 2824-2836
-
-
Andrea, T.A.1
Kalayeh, H.2
-
56
-
-
0026738394
-
Application of Neural Networks: Quantitative Structure-Activity Relationships of the Derivatives of 2,4-Diamino-5-(Substituted-Benzyl) Pyrimidines as DHFR Inhibitors
-
So, S.-S.; Richards, W. G. Application of Neural Networks: Quantitative Structure-Activity Relationships of the Derivatives of 2,4-Diamino-5-(Substituted-Benzyl) Pyrimidines as DHFR Inhibitors. J. Med. Chem. 1992, 35, 3201-3207.
-
(1992)
J. Med. Chem.
, vol.35
, pp. 3201-3207
-
-
So, S.-S.1
Richards, W.G.2
-
57
-
-
0027145573
-
A Unified Framework for Using Neural Networks to Build QSARs
-
Ajay. A Unified Framework for Using Neural Networks to Build QSARs. J. Med. Chem. 1993, 36, 3565-3571.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 3565-3571
-
-
Ajay1
-
58
-
-
0028493138
-
Quantitative Structure-Activity Relationships by Neural Networks and Inductive Logic Programming. I. the Inhibition of Dihydrofolate Reductase by Pyrimidines
-
Hirst, J. D.; King, R. D.; Sternberg, M. J. Quantitative Structure-Activity Relationships by Neural Networks and Inductive Logic Programming. I. The Inhibition of Dihydrofolate Reductase by Pyrimidines. J. Comput.-Aided Mol. Des. 1994, 8, 405-420.
-
(1994)
J. Comput.-Aided Mol. Des.
, vol.8
, pp. 405-420
-
-
Hirst, J.D.1
King, R.D.2
Sternberg, M.J.3
-
59
-
-
0028492113
-
Quantitative Structure-Activity Relationships by Neural Networks and Inductive Logic Programming. II. the Inhibition of Dihydrofolate Reductase by Triazines
-
Hirst, J. D.; King, R. D.; Sternberg, M. J. Quantitative Structure-Activity Relationships by Neural Networks and Inductive Logic Programming. II. The Inhibition of Dihydrofolate Reductase by Triazines. J. Comput.-Aided Mol. Des. 1994, 8, 421-432.
-
(1994)
J. Comput.-Aided Mol. Des.
, vol.8
, pp. 421-432
-
-
Hirst, J.D.1
King, R.D.2
Sternberg, M.J.3
-
60
-
-
0028106835
-
HIV-1 Reverse Transcriptase Inhibitor Design Using Artificial Neural Networks
-
Tetko, I. V.; Tanchuk, V. Yu.; Chentsova, N. P.; Antonenko, S. V.; Poda, G. I.; Kukhar, V. P.; Luik, A. I. HIV-1 Reverse Transcriptase Inhibitor Design Using Artificial Neural Networks. J. Med. Chem. 1994, 37, 2520-2526.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 2520-2526
-
-
Tetko, I.V.1
Yu, T.V.2
Chentsova, N.P.3
Antonenko, S.V.4
Poda, G.I.5
Kukhar, V.P.6
Luik, A.I.7
-
61
-
-
0027945214
-
Analysis of Linear and Nonlinear QSAR Data Using Neural Networks
-
Manallack, D. T.; Ellis, D. D.; Livingstone, D. J. Analysis of Linear and Nonlinear QSAR Data Using Neural Networks. J. Med. Chem. 1994, 37, 3758-3767.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 3758-3767
-
-
Manallack, D.T.1
Ellis, D.D.2
Livingstone, D.J.3
-
62
-
-
0029065819
-
Prediction of Receptor Properties and Binding Affinity of Ligands to Benzodiazepine/GABA-A Receptors Using Artificial Neural Networks
-
Maddalena, D. J.; Johnston, G. A. Prediction of Receptor Properties and Binding Affinity of Ligands to Benzodiazepine/GABA-A Receptors Using Artificial Neural Networks. J. Med. Chem. 1995, 38, 715-724.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 715-724
-
-
Maddalena, D.J.1
Johnston, G.A.2
-
63
-
-
0026303502
-
A Machine Learning Approach to Computer-Aided Molecular Design
-
Bolis, G.; Pace, L.; Fabrocini, F. A Machine Learning Approach to Computer-Aided Molecular Design. J. Comput.-Aided Mol. Des. 1991, 5, 617-628.
-
(1991)
J. Comput.-Aided Mol. Des.
, vol.5
, pp. 617-628
-
-
Bolis, G.1
Pace, L.2
Fabrocini, F.3
-
64
-
-
0026459988
-
Drug Design by Machine Learning: The Use of Inductive Logic Programming to Model the Structure-Activity Relationships of Trimethoprim Analogues Binding to Dihydrofolate Reductase
-
King, R. D.; Muggleton, S.; Lewis, R. A.; Sternberg, M. J. Drug Design by Machine Learning: The Use of Inductive Logic Programming to Model the Structure-Activity Relationships of Trimethoprim Analogues Binding to Dihydrofolate Reductase. Proc. Natl. Acad. Sci. U.S.A. 1992, 89, (23), 11322-11326.
-
(1992)
Proc. Natl. Acad. Sci. U.S.A.
, vol.89
, Issue.23
, pp. 11322-11326
-
-
King, R.D.1
Muggleton, S.2
Lewis, R.A.3
Sternberg, M.J.4
-
65
-
-
0030044168
-
Structure-Activity Relationships Derived by Machine Learning: The Use of Atoms and Their Bond Connectivities to Predict Mutagenicity by Inductive Logic Programming
-
King, R. D.; Muggleton, S.; Srinivasan, A.; Sternberg, M. J. Structure-Activity Relationships Derived by Machine Learning: The Use of Atoms and Their Bond Connectivities to Predict Mutagenicity by Inductive Logic Programming. Proc. Natl. Acad. Sci. U.S.A. 1996, 93, (1), 438-442.
-
(1996)
Proc. Natl. Acad. Sci. U.S.A.
, vol.93
, Issue.1
, pp. 438-442
-
-
King, R.D.1
Muggleton, S.2
Srinivasan, A.3
Sternberg, M.J.4
-
66
-
-
0028706933
-
A Shape-Based Machine Learning Tool for Drug Design
-
Jam, A. N.; Dietterich, T. G.; Lathrop, R. H.; Chapman, D.; Critchlow, R. E., Jr.; Bauer, B. E.; Webster, T. A.; Lozano-Perez, T. A Shape-Based Machine Learning Tool for Drug Design. J. Comput.-Aided Mol. Des. 1994, 8, 635-652.
-
(1994)
J. Comput.-Aided Mol. Des.
, vol.8
, pp. 635-652
-
-
Jam, A.N.1
Dietterich, T.G.2
Lathrop, R.H.3
Chapman, D.4
Critchlow R.E., Jr.5
Bauer, B.E.6
Webster, T.A.7
Lozano-Perez, T.8
-
67
-
-
0029375386
-
Quantitative Structure-Activity Relationships in Carboquinones and Benzodiazepine Using Counter-Propagation Neural Networks
-
Peterson, K. L. Quantitative Structure-Activity Relationships in Carboquinones and Benzodiazepine Using Counter-Propagation Neural Networks. J. Chem. Inf. Comput. Sci. 1995, 35, 896-904.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 896-904
-
-
Peterson, K.L.1
-
68
-
-
0029795419
-
Nonlinear Quantitative Structure-Activity Relationship for the Inhibition of Dihydrofolate Reductase by Pyrimidines
-
Hirst, J. D. Nonlinear Quantitative Structure-Activity Relationship for the Inhibition of Dihydrofolate Reductase by Pyrimidines. J. Med. Chem. 1996, 39, 3526-3532.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3526-3532
-
-
Hirst, J.D.1
-
70
-
-
0030853030
-
A Bootstrap Technique for Nearest Neighbor Classifier Design
-
Hamamoto, Y.; Uchimura, S.; Tomita, S. A Bootstrap Technique for Nearest Neighbor Classifier Design. IEEE Trans. Pattern Anal. Mach. Intell. 1997, 19, 73-79.
-
(1997)
IEEE Trans. Pattern Anal. Mach. Intell.
, vol.19
, pp. 73-79
-
-
Hamamoto, Y.1
Uchimura, S.2
Tomita, S.3
-
73
-
-
0031592453
-
Predicting Conserved Water-Mediated and Polar Ligand Interactions in Proteins Using a K-Nearest-Neighbors Genetic Algorithm
-
Raymer, M. L.; Sanschagrin, P. C.; Punch, W. F.; Venkataraman, S.; Goodman, E. D.; Kuhn, L. A. Predicting Conserved Water-Mediated and Polar Ligand Interactions in Proteins Using a K-Nearest-Neighbors Genetic Algorithm. J. Mol. Biol. 1997, 265 (4), 445-464.
-
(1997)
J. Mol. Biol.
, vol.265
, Issue.4
, pp. 445-464
-
-
Raymer, M.L.1
Sanschagrin, P.C.2
Punch, W.F.3
Venkataraman, S.4
Goodman, E.D.5
Kuhn, L.A.6
-
74
-
-
0029439554
-
Tolerance Space and Molecular Similarity
-
Basak, S. C.; Grunwald, G. D. Tolerance Space and Molecular Similarity. SAR QSAR Environ. Res. 1995, 3 (4), 265-277.
-
(1995)
SAR QSAR Environ. Res.
, vol.3
, Issue.4
, pp. 265-277
-
-
Basak, S.C.1
Grunwald, G.D.2
-
75
-
-
0029119326
-
Use of Graph Theoretic Parameters in Risk Assessment of Chemicals
-
Basak, S. C.; Bertelsen, S.; Grunwald, G. D. Use of Graph Theoretic Parameters in Risk Assessment of Chemicals. Toxicol. Lett. 1995, 79, 239-250.
-
(1995)
Toxicol. Lett.
, vol.79
, pp. 239-250
-
-
Basak, S.C.1
Bertelsen, S.2
Grunwald, G.D.3
-
76
-
-
0029088410
-
Predicting Mutagenicity of Chemicals Using Topological and Quantum Chemical Parameters: A Similarity Based Study
-
Basak, S. C.; Grunwald, G. D. Predicting Mutagenicity of Chemicals Using Topological and Quantum Chemical Parameters: A Similarity Based Study. Chemosphere 1995, 31 (1), 2529-2546.
-
(1995)
Chemosphere
, vol.31
, Issue.1
, pp. 2529-2546
-
-
Basak, S.C.1
Grunwald, G.D.2
-
77
-
-
0002398505
-
Estimation of Lipophilicity from Molecular Structural Similarity
-
Basak, S. C.; Grunwald, G. D. Estimation of Lipophilicity from Molecular Structural Similarity. New J. Chem. 1995, 19 (2), 231.
-
(1995)
New J. Chem.
, vol.19
, Issue.2
, pp. 231
-
-
Basak, S.C.1
Grunwald, G.D.2
-
78
-
-
85037505801
-
-
The program Sybyl is available from Tripos Associates, St. Louis, MO
-
The program Sybyl is available from Tripos Associates, St. Louis, MO.
-
-
-
-
79
-
-
0009009790
-
-
Hall Associates Consulting, Quincy, MA
-
Molconn-X version 2.0, Hall Associates Consulting, Quincy, MA.
-
Molconn-X Version 2.0
-
-
-
80
-
-
33845379303
-
Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications
-
Carhart, R. E.; Smith, D. H.; Venkataraghavan, R. Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications. J. Chem. Inf. Comput. Sci. 1985, 25, 64-73.
-
(1985)
J. Chem. Inf. Comput. Sci.
, vol.25
, pp. 64-73
-
-
Carhart, R.E.1
Smith, D.H.2
Venkataraghavan, R.3
-
81
-
-
5744249209
-
Equation of State Calculations by Fast Computing Machines
-
Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H. Equation of State Calculations by Fast Computing Machines. J. Chem. Phys. 1953, 21, 1087-1092.
-
(1953)
J. Chem. Phys.
, vol.21
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
-
82
-
-
26444479778
-
Optimization by Simulated Annealing
-
Kirkpatrick, S.; Gelatt, C. D., Jr.; Vecchi, M. P. Optimization by Simulated Annealing. Science 1983, 220, 671-680.
-
(1983)
Science
, vol.220
, pp. 671-680
-
-
Kirkpatrick, S.1
Gelatt C.D., Jr.2
Vecchi, M.P.3
-
83
-
-
0001565645
-
Cluster Analysis by Simulated Annealing
-
Sun, L.; Xie, Y.; Song, X.; Wang, J.; Yu, R. Cluster Analysis By Simulated Annealing. Comput. Chem. 1994, 18, 103-108.
-
(1994)
Comput. Chem.
, vol.18
, pp. 103-108
-
-
Sun, L.1
Xie, Y.2
Song, X.3
Wang, J.4
Yu, R.5
-
84
-
-
0021808386
-
Molecular Shape Analysis and Energetics-Based Intermolecular Modeling of Benzylpyrimidine Dihydrofolate Reductase Inhibitors
-
Mabilia, M.; Pearlstein, R. A.; Hopfinger, A. J. Molecular Shape Analysis and Energetics-Based Intermolecular Modeling of Benzylpyrimidine Dihydrofolate Reductase Inhibitors. Eur. J. Med. Chem.-Chem. Ther. 1985, 20, 163.
-
(1985)
Eur. J. Med. Chem.-Chem. Ther.
, vol.20
, pp. 163
-
-
Mabilia, M.1
Pearlstein, R.A.2
Hopfinger, A.J.3
-
85
-
-
84912099528
-
3-D QSAR for Intrinsic Activity of 5-HT1A Receptor Ligands by the Method of Comparative Molecular Field Analysis
-
Agarwal, A.; Taylor, E. W. 3-D QSAR for Intrinsic Activity of 5-HT1A Receptor Ligands by the Method of Comparative Molecular Field Analysis. J. Comput. Chem. 1993, 14, 237-245.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 237-245
-
-
Agarwal, A.1
Taylor, E.W.2
-
86
-
-
0004244908
-
-
W. B. Saunders, Co.: Philadelphia, PA
-
Gilbert, N. Statistics; W. B. Saunders, Co.: Philadelphia, PA, 1976.
-
(1976)
Statistics
-
-
Gilbert, N.1
-
87
-
-
0027640931
-
Genetic algorithms: Principles of natural selection applied to computation
-
Forrest, S. Genetic algorithms: Principles of natural selection applied to computation. Science 1993, 261, 872-878.
-
(1993)
Science
, vol.261
, pp. 872-878
-
-
Forrest, S.1
-
88
-
-
0000390120
-
Taboo Search: An Approach to the Multiple Minima Problem
-
Cvijovic, D.; Klinowski, J. Taboo Search: An Approach to the Multiple Minima Problem. Science 1995, 267, 664-665.
-
(1995)
Science
, vol.267
, pp. 664-665
-
-
Cvijovic, D.1
Klinowski, J.2
|