-
1
-
-
0023751431
-
Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins
-
Cramer, R. D.; 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.1
Patterson, D.E.2
Bunce, J.D.3
-
2
-
-
0001681052
-
The Covariance Problem in Linear Reggresion. The Partial Least Squares (PLS) Approach to Generalized Inverses
-
Wold, S.; Ruhe, A.; Wold, H.; Dunn, W. J. The Covariance Problem in Linear Reggresion. The Partial Least Squares (PLS) Approach to Generalized Inverses. SIAM J. Sci. J. Stat. Comput. 1984, 5, 735-743.
-
(1984)
SIAM J. Sci. J. Stat. Comput.
, vol.5
, pp. 735-743
-
-
Wold, S.1
Ruhe, A.2
Wold, H.3
Dunn, W.J.4
-
3
-
-
0021733924
-
Multivariate Structure-Activity Relationship between Data from a Battery of Biological Tests and an Ensemble of Structure Descriptors: The PLS Method
-
Dunn, W. J.; Wold, S.; Edlung, U.; Hellberg, S.; Gasteiger, J. Multivariate Structure-Activity Relationship Between Data from a Battery of Biological Tests and an Ensemble of Structure Descriptors: The PLS Method. Quant. Struct.-Act. Relat. 1984, 3, 131-137.
-
(1984)
Quant. Struct.-Act. Relat.
, vol.3
, pp. 131-137
-
-
Dunn, W.J.1
Wold, S.2
Edlung, U.3
Hellberg, S.4
Gasteiger, J.5
-
4
-
-
84987100711
-
Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies
-
Cramer, R. D.; Bunce, J. D.; Patterson, D. E.; Franke, I. E. Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies. Quant. Struct.-Act. Relat. 1988, 7, 18-25.
-
(1988)
Quant. Struct.-Act. Relat.
, vol.7
, pp. 18-25
-
-
Cramer, R.D.1
Bunce, J.D.2
Patterson, D.E.3
Franke, I.E.4
-
5
-
-
0003146832
-
-
Kubinyi, H., Ed.; ESCOM: Leiden
-
Cramer, R. D.; DePriest, S. A.; Patterson, D. E.; Hecht, P. In 3D-QSAR in Drug Design. Theory, Methods and Applications; Kubinyi, H., Ed.; ESCOM: Leiden, 1993; pp 443-485.
-
(1993)
3D-QSAR in Drug Design. Theory, Methods and Applications
, pp. 443-485
-
-
Cramer, R.D.1
DePriest, S.A.2
Patterson, D.E.3
Hecht, P.4
-
6
-
-
0003799990
-
-
Res. Stud. Press, Letchworth and Wiley: New York
-
Simon, Z.; Chiriac, A.; Holban, S.; Ciubotariu, D.; Mihalas, G. I. Minimum Steric Difference. The MTD Method for QSAR Studies; Res. Stud. Press, Letchworth and Wiley: New York, 1984.
-
(1984)
Minimum Steric Difference. The MTD Method for QSAR Studies
-
-
Simon, Z.1
Chiriac, A.2
Holban, S.3
Ciubotariu, D.4
Mihalas, G.I.5
-
7
-
-
0027212592
-
Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Binding of Steroids to Carrier Proteins
-
Oprea, T. I.; Ciubotariu, D.; Sulea, T.; Simon, Z. Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Binding of Steroids to Carrier Proteins. Quant. Struct.-Act. Relat. 1993, 12, 21-26.
-
(1993)
Quant. Struct.-Act. Relat.
, vol.12
, pp. 21-26
-
-
Oprea, T.I.1
Ciubotariu, D.2
Sulea, T.3
Simon, Z.4
-
8
-
-
0027944195
-
Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
-
Klebe, G.; Abraham, U.; Mietzner, T. Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules To Correlate and Predict Their Biological Activity. J. Med. Chem. 1994, 37, 4130-4146.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 4130-4146
-
-
Klebe, G.1
Abraham, U.2
Mietzner, T.3
-
9
-
-
44949267284
-
An Alternative Method for the Alignment of Molecular Structures: Maximizing Electrostatic and Steric Overlap
-
Kearsley, S. K.; Smith, G. M. An Alternative Method for the Alignment of Molecular Structures: Maximizing Electrostatic and Steric Overlap. Tetrahedron Comput. Method. 1990, 3, 615-633.
-
(1990)
Tetrahedron Comput. Method.
, vol.3
, pp. 615-633
-
-
Kearsley, S.K.1
Smith, G.M.2
-
10
-
-
0029655006
-
2-Guided Region Selection for Comparative Molecular Field Analysis: A Simple Method to Achieve Consistent Results
-
2-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
-
11
-
-
0029315602
-
Replacement of Steric 6-12 Potential-Derived Interaction Energies by Atom-Based Indicator Variables in CoMFA Leads to Models of Higher Consistency
-
Kroemer, T. R.; Hecht, P. Replacement of Steric 6-12 Potential-Derived Interaction Energies by Atom-Based Indicator Variables in CoMFA Leads to Models of Higher Consistency. J. Comput.-Aided Mol. Design 1995, 9, 205-212.
-
(1995)
J. Comput.-Aided Mol. Design
, vol.9
, pp. 205-212
-
-
Kroemer, T.R.1
Hecht, P.2
-
12
-
-
0025816211
-
a) of Clonidine-like Imidazoles, 2-substituted Imidazoles and 1-Methyl-2-substituted-imidazoles from 3D Structures using a Comparative Molecular Field Analysis (CoMFA)
-
a) of Clonidine-like Imidazoles, 2-substituted Imidazoles and 1-Methyl-2-substituted-imidazoles from 3D Structures using a Comparative Molecular Field Analysis (CoMFA). J. Med. Chem. 1991, 34, 2056-2060.
-
(1991)
J. Med. Chem.
, vol.34
, pp. 2056-2060
-
-
Kim, K.H.1
Martin, Y.C.2
-
13
-
-
0026331401
-
Comparative Molecular Field Analysis on a Set of Muscarinic Agonists
-
Greco, G.; Novellino, E.; Silipo, C.; Vittoria, A. Comparative Molecular Field Analysis on a Set of Muscarinic Agonists. Quant. Struct.-Act. Relat. 1991, 10, 298-299.
-
(1991)
Quant. Struct.-Act. Relat.
, vol.10
, pp. 298-299
-
-
Greco, G.1
Novellino, E.2
Silipo, C.3
Vittoria, A.4
-
14
-
-
0027397374
-
On the Prediction of Binding Properties of Drug Molecules by Comparative Molecular Field Analysis
-
Klebe, G.; Abraham, U. On the Prediction of Binding Properties of Drug Molecules by Comparative Molecular Field Analysis. J. Med. Chem. 1993, 36, 70-80.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 70-80
-
-
Klebe, G.1
Abraham, U.2
-
15
-
-
0041446875
-
Comparative Molecular Field Analysis (CoMFA). 2. Toward its Use with 3D-Structural Databases
-
Clark, M.; Cramer, R. D.; Jones, D. M.; Patterson, D. E.; Simeroth, P. E. Comparative Molecular Field Analysis (CoMFA). 2. Toward its Use with 3D-Structural Databases. Tetrahedron Comput. Method. 1990, 3, 47-59.
-
(1990)
Tetrahedron Comput. Method.
, vol.3
, pp. 47-59
-
-
Clark, M.1
Cramer, R.D.2
Jones, D.M.3
Patterson, D.E.4
Simeroth, P.E.5
-
16
-
-
0029742341
-
Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single "Topometric" Conformers
-
Cramer, R. D.; Clark, R. D.; Patterson, D. E.; Freguson, A. M. Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single "Topometric" Conformers. J. Med. Chem. 1996, 39, 3060-3069.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3060-3069
-
-
Cramer, R.D.1
Clark, R.D.2
Patterson, D.E.3
Freguson, A.M.4
-
17
-
-
0029783934
-
Neighborhood Behaviour: A Useful Concept for Validation of "Molecular Diversity" Descriptors
-
Patterson, D. E.; Cramer, R. D.; Freguson, A. M.; Clark, R. D.; Weinberger, L. E. Neighborhood Behaviour: A Useful Concept for Validation of "Molecular Diversity" Descriptors. J. Med. Chem. 1996, 39, 3049-3059.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3049-3059
-
-
Patterson, D.E.1
Cramer, R.D.2
Freguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
-
18
-
-
0030045811
-
Van der Waals Intersection Envelope Volumes as a Possible Basis for Steric Interaction in CoMFA
-
Muresan, S.; Sulea, T.; Ciubotariu, D.; Kurunczi, L.; Simon, Z. Van der Waals Intersection Envelope Volumes as a Possible Basis for Steric Interaction in CoMFA. Quant. Struct.-Act. Relat. 1996, 15, 31-32.
-
(1996)
Quant. Struct.-Act. Relat.
, vol.15
, pp. 31-32
-
-
Muresan, S.1
Sulea, T.2
Ciubotariu, D.3
Kurunczi, L.4
Simon, Z.5
-
19
-
-
0030159247
-
Three-Dimensional Quantitative Structure-Activity Relationships of Steroid Aromatase Inhibitors
-
Oprea, T. I.; García A. E. Three-Dimensional Quantitative Structure-Activity Relationships of Steroid Aromatase Inhibitors. J. Comput.-Aided Mol. Design 1996, 10, 186-200.
-
(1996)
J. Comput.-Aided Mol. Design
, vol.10
, pp. 186-200
-
-
Oprea, T.I.1
García, A.E.2
-
20
-
-
85033183628
-
-
The program SYBYL 6.2 is available from Tripos Associates, 1699 South Hanley Road, St. Louis, MO 63144
-
The program SYBYL 6.2 is available from Tripos Associates, 1699 South Hanley Road, St. Louis, MO 63144.
-
-
-
-
21
-
-
0025390935
-
MOPAC: A Semiempirical Molecular Orbital Program
-
(b) The program MOPAC (Molecular Orbital Package) 6.0 is available from QCPE Creative Arts, Bldg. 181. Indiana University, Bloomington, IN, No. 455
-
(a) Stewart, J. J. P. MOPAC: A Semiempirical Molecular Orbital Program. J. Camput.-Aided Mol. Design 1990, 4, 1-105. (b) The program MOPAC (Molecular Orbital Package) 6.0 is available from QCPE Creative Arts, Bldg. 181. Indiana University, Bloomington, IN, No. 455.
-
(1990)
J. Camput.-Aided Mol. Design
, vol.4
, pp. 1-105
-
-
Stewart, J.J.P.1
-
22
-
-
0028695270
-
Extended Electron Distributions Applied to the Molecular Mechanics of Some Intermolecular Interactions
-
Vinter, J. Extended Electron Distributions Applied to the Molecular Mechanics of Some Intermolecular Interactions. J. Comput.-Aided Mol. Design 1994, 8, 653-668.
-
(1994)
J. Comput.-Aided Mol. Design
, vol.8
, pp. 653-668
-
-
Vinter, J.1
-
23
-
-
5244327798
-
New Shape Descriptors for Quantitative Treatement of Steric Effects. II. The Molecular Van der Waals Volume: Two Monte Carlo Algorithms
-
Ciubotariu, D.; Gogonea, V.; Iorga, I.; Deretey, E.; Medeleanu, M.; Muresan, S.; Bologa, C. New Shape Descriptors for Quantitative Treatement of Steric Effects. II. The Molecular Van der Waals Volume: Two Monte Carlo Algorithms. Chem. Bull. Tech. Univ. (Timisoara) 1993, 38, 83-92.
-
(1993)
Chem. Bull. Tech. Univ. (Timisoara)
, vol.38
, pp. 83-92
-
-
Ciubotariu, D.1
Gogonea, V.2
Iorga, I.3
Deretey, E.4
Medeleanu, M.5
Muresan, S.6
Bologa, C.7
-
24
-
-
0003910887
-
New Shape Descriptors for Quantitative Treatement of Steric Effects. III. Statistical Validation of the Monte Carlo Algorithm MON_CAVE_1
-
Muresan, S.; Bologa, C.; Medeleanu, M.; Gogonea, V.; Dragos, D.; Ciubotariu, D. New Shape Descriptors for Quantitative Treatement of Steric Effects. III. Statistical Validation of the Monte Carlo Algorithm MON_CAVE_1. Chem. Bull. Tech. Univ. (Timisoara) 1994, 39, 47-56.
-
(1994)
Chem. Bull. Tech. Univ. (Timisoara)
, vol.39
, pp. 47-56
-
-
Muresan, S.1
Bologa, C.2
Medeleanu, M.3
Gogonea, V.4
Dragos, D.5
Ciubotariu, D.6
-
25
-
-
20544433165
-
-
Van der Waals Volumes and Radii
-
Bondi, A. J. Phys. Chem. Van der Waals Volumes and Radii. 1964, 68, 441-451.
-
(1964)
J. Phys. Chem.
, vol.68
, pp. 441-451
-
-
Bondi, A.1
-
26
-
-
0026292147
-
HINT: A New Method of Empirical Hydrophobic Field Calculation for CoMFA
-
Kellogg, G. E.; Semus, S. F.; Abraham, D. J. HINT: A New Method of Empirical Hydrophobic Field Calculation for CoMFA. J. Comput.-Aided Mol. Design 1991, 5, 545-552.
-
(1991)
J. Comput.-Aided Mol. Design
, vol.5
, pp. 545-552
-
-
Kellogg, G.E.1
Semus, S.F.2
Abraham, D.J.3
-
27
-
-
0025648483
-
4-Aminoandrostenedione Derivatives: A Novel Class of Irreversible Aromatase Inhibitors
-
Di Salle, E.; Giudici, D.; Ornati, G; Briatico, G; D'Alessio, R.; Villa, V; Lombardi, P. 4-Aminoandrostenedione Derivatives: A Novel Class of Irreversible Aromatase Inhibitors. J. Steroid Biochem. Molec. Biol. 1990, 37, 369-374.
-
(1990)
J. Steroid Biochem. Molec. Biol.
, vol.37
, pp. 369-374
-
-
Di Salle, E.1
Giudici, D.2
Ornati, G.3
Briatico, G.4
D'Alessio, R.5
Villa, V.6
Lombardi, P.7
-
28
-
-
0028003680
-
Novel Aromatase and 5alpha-Reductase Inhibitors
-
Di Salle, E.; Briatico, G.; Giudici, D.; Ornati, G; Zaccheo, T.; Buzzetti, F.; Nesi, M.; Panzeri, A. Novel Aromatase and 5alpha-Reductase Inhibitors. J. Steroid Biochem. Molec. Biol. 1994, 49, 289-294.
-
(1994)
J. Steroid Biochem. Molec. Biol.
, vol.49
, pp. 289-294
-
-
Di Salle, E.1
Briatico, G.2
Giudici, D.3
Ornati, G.4
Zaccheo, T.5
Buzzetti, F.6
Nesi, M.7
Panzeri, A.8
-
29
-
-
0027243809
-
Steroidal Inhibitors as Chemical Probes of the Active Site of Aromatase
-
Brueggemeier, R. W.; Moh, P. P; Ebrahimian, S; Darby, M. V. Steroidal Inhibitors as Chemical Probes of the Active Site of Aromatase. J. Steroid Biochem. Molec. Biol. 1993, 44, 357-365.
-
(1993)
J. Steroid Biochem. Molec. Biol.
, vol.44
, pp. 357-365
-
-
Brueggemeier, R.W.1
Moh, P.P.2
Ebrahimian, S.3
Darby, M.V.4
-
30
-
-
0025099480
-
Synthesis and Biochemical Studies of 7-Substituted 4,6-Androstadiene-3,17-diones as Aromatase Inhibitors
-
Li, P.-K.; Brueggemeier, R. W. Synthesis and Biochemical Studies of 7-Substituted 4,6-Androstadiene-3,17-diones as Aromatase Inhibitors. J. Med. Chem. 1990, 33, 101-105.
-
(1990)
J. Med. Chem.
, vol.33
, pp. 101-105
-
-
Li, P.-K.1
Brueggemeier, R.W.2
-
31
-
-
0027157710
-
Biological Characterization of A-ring Steroids
-
Johnston, J. O.; Wright, C. L.; Burkhart, J. P.; Peet, N. P. Biological Characterization of A-ring Steroids. J. Steroid Biochem. Molec. Biol. 1993, 44, 623-631.
-
(1993)
J. Steroid Biochem. Molec. Biol.
, vol.44
, pp. 623-631
-
-
Johnston, J.O.1
Wright, C.L.2
Burkhart, J.P.3
Peet, N.P.4
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