-
1
-
-
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 III, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
2
-
-
0343517556
-
Hydrophobicity: Is LogP(o/w) more than the sum of its parts?
-
Kellogg, G. E.; Abraham, D. J. Hydrophobicity: Is LogP(o/w) More Than the Sum of Its Parts? Eur. J. Med. Chem. 2000, 35, 651-661.
-
(2000)
Eur. J. Med. Chem.
, vol.35
, pp. 651-661
-
-
Kellogg, G.E.1
Abraham, D.J.2
-
3
-
-
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
-
4
-
-
0542451678
-
Comparative molecular similarity indices analysis: CoMSIA
-
Klebe, G. Comparative Molecular Similarity Indices Analysis: CoMSIA. Perspect. Drug Discovery Des. 1998, 12/13/14, 87-104.
-
(1998)
Perspect. Drug Discovery Des.
, vol.12-14
, pp. 87-104
-
-
Klebe, G.1
-
5
-
-
0033022163
-
Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries
-
Klebe, G.; Abraham, U. Comparative Molecular Similarity Index Analysis (CoMSIA) to Study Hydrogen-Bonding Properties and to Score Combinatorial Libraries. J. Comput.-Aided Mol. Des. 1999, 13, 1-10.
-
(1999)
J. Comput.-Aided Mol. Des.
, vol.13
, pp. 1-10
-
-
Klebe, G.1
Abraham, U.2
-
6
-
-
0021871375
-
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
-
Goodford, P. J. A Computational Procedure for Determining Energetically Favorable Binding Sites on Biologically Important Macromolecules. J. Med. Chem. 1985, 28, 849-857.
-
(1985)
J. Med. Chem.
, vol.28
, pp. 849-857
-
-
Goodford, P.J.1
-
7
-
-
0024566942
-
New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure
-
Boobbyer, D. N. A.; Goodford, P. J.; McWhinnie, P. M.; Wade, R. C. New Hydrogen-Bond Potentials for Use in Determining Energetically Favorable Binding Sites on Molecules of Known Structure. J. Med. Chem. 1989, 32, 1083-1094.
-
(1989)
J. Med. Chem.
, vol.32
, pp. 1083-1094
-
-
Boobbyer, D.N.A.1
Goodford, P.J.2
McWhinnie, P.M.3
Wade, R.C.4
-
8
-
-
0027439587
-
Further development of hydrogen bond function for use in determining generically favorable binding sites on molecules of known structure. Ligand probe groups with the ability to form two hydrogen bonds
-
Wade, R.; Clerk, K. J.; Goodford, P. J. Further Development of Hydrogen Bond Function for Use in Determining Generically Favorable Binding Sites on Molecules of Known Structure. Ligand Probe Groups with the Ability to Form Two Hydrogen Bonds. J. Med. Chem. 1993, 36, 140-147.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 140-147
-
-
Wade, R.1
Clerk, K.J.2
Goodford, P.J.3
-
9
-
-
0001653665
-
A different method for steric field evaluation in CoMFA improves model robustness
-
Sulea, T.; Oprea, T. I.; Muresan, S.; Chan, S. L. A Different Method for Steric Field Evaluation in CoMFA Improves Model Robustness. J. Chem. Inf. Comput. Sci. 1997, 37, 1162-1170.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 1162-1170
-
-
Sulea, T.1
Oprea, T.I.2
Muresan, S.3
Chan, S.L.4
-
10
-
-
0028411658
-
Molecular lipophilicity potential, a tool in 3D QSAR: Method and applications
-
Gaillard, P.; Carrupt, P. A.; Testa, B.; Boudon, A. Molecular Lipophilicity Potential, a Tool in 3D QSAR: Method and Applications. J. Comput.-Aided Mol. Des. 1994, 8, 83-96.
-
(1994)
J. Comput.-Aided Mol. Des.
, vol.8
, pp. 83-96
-
-
Gaillard, P.1
Carrupt, P.A.2
Testa, B.3
Boudon, A.4
-
11
-
-
0024174413
-
3D molecular lipophilicity potential profiles: A new tool in molecular modeling
-
Furet, P.; Cohen, N. C. 3D Molecular Lipophilicity Potential Profiles: A New Tool in Molecular Modeling. J. Mol. Graph. 1988, 6, 182-189.
-
(1988)
J. Mol. Graph.
, vol.6
, pp. 182-189
-
-
Furet, P.1
Cohen, N.C.2
-
12
-
-
0024166782
-
Estimating and representing hydrophobicity potential
-
Fauchère, J. L.; Quarendon, P.; Kaetterer, L. Estimating and Representing Hydrophobicity Potential. J. Mol. Graph. 1988, 6, 202-206.
-
(1988)
J. Mol. Graph.
, vol.6
, pp. 202-206
-
-
Fauchère, J.L.1
Quarendon, P.2
Kaetterer, L.3
-
13
-
-
0542380423
-
Comparative Molecular Moment Analysis (CoMMA)
-
Silverman, B. D.; Platt, D. E.; Pitman, M.; Rigoutsos, I. Comparative Molecular Moment Analysis (CoMMA). Perspect. Drug Discovery Des. 1998, 12/13/14, 183-196.
-
(1998)
Perspect. Drug Discovery Des.
, vol.12-14
, pp. 183-196
-
-
Silverman, B.D.1
Platt, D.E.2
Pitman, M.3
Rigoutsos, I.4
-
14
-
-
0033093671
-
Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures: Prediction of the corticosteroid-binding globulin binding affinity for a steroid family
-
Robert, D.; Amat, L.; Carbo-Dórca, R. Three-Dimensional Quantitative Structure-Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family. J. Chem. Inf. Comput. Sci. 1999, 39, 333-344.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 333-344
-
-
Robert, D.1
Amat, L.2
Carbo-Dórca, R.3
-
15
-
-
0542380423
-
Comparative Molecular Moment Analysis (CoMMA)
-
Silverman, B. D.; Platt, D. E.; Pitman, M.; Rigoutsos, I. Comparative Molecular Moment Analysis (CoMMA). Perspect. Drug Discovery Des. 1998, 12/13/14, 183-196.
-
(1998)
Perspect. Drug Discovery Des.
, vol.12-14
, pp. 183-196
-
-
Silverman, B.D.1
Platt, D.E.2
Pitman, M.3
Rigoutsos, I.4
-
16
-
-
0031466293
-
Structure-activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices
-
Lobato, M.; Amat, L.; Besalu, E.; Carbó-Dorca, R. Structure-Activity Relationships of a Steroid Family Using Quantum Similarity Measures and Topological Quantum Similarity Indices. Quant. Struct.-Act. Relat. 1997, 16, 465-472.
-
(1997)
Quant. Struct.-Act. Relat.
, vol.16
, pp. 465-472
-
-
Lobato, M.1
Amat, L.2
Besalu, E.3
Carbó-Dorca, R.4
-
17
-
-
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. Methodol. 1990, 3, 615-633.
-
(1990)
Tetrahedron Comput. Methodol.
, vol.3
, pp. 615-633
-
-
Kearsley, S.K.1
Smith, G.M.2
-
18
-
-
0028722704
-
Different approaches toward an automatic structural alignment of drug molecules: Applications to sterol mimics, thrombin and thermolysin inhibitors
-
Klebe, G.; Mietzner, T.; Weber, F. Different Approaches Toward an Automatic Structural Alignment of Drug Molecules: Applications to Sterol Mimics, Thrombin and Thermolysin Inhibitors. J. Comput.-Aided Mol. Des. 1994. 8. 751-778.
-
(1994)
J. Comput.-Aided Mol. Des.
, vol.8
, pp. 751-778
-
-
Klebe, G.1
Mietzner, T.2
Weber, F.3
-
19
-
-
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
-
21
-
-
0028362672
-
Three-dimensional pharmacophores from binding data
-
Doweyko, A. M. Three-Dimensional Pharmacophores from Binding Data. J. Med. Chem. 1994, 37, 1769-1778.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 1769-1778
-
-
Doweyko, A.M.1
-
22
-
-
0023759007
-
The hypothetical active site lattice. An approach to modelling active sites from data on inhibitor molecules
-
Doweyko, A. M. The Hypothetical Active Site Lattice. An Approach to Modelling Active Sites From Data on Inhibitor Molecules. J. Med. Chem. 1988, 31, 1396-1406.
-
(1988)
J. Med. Chem.
, vol.31
, pp. 1396-1406
-
-
Doweyko, A.M.1
-
23
-
-
0033824781
-
3D-QSAR using 'multiconformer' alignment: The use of HASL in the analysis of 5-HT1A thienopyrimidinone ligands
-
Guccione, S.; Doweyko, A. M.; Chen, H.; Barretta, G. U.; Balzano, F. 3D-QSAR Using 'Multiconformer' Alignment: the Use of HASL in the Analysis of 5-HT1A Thienopyrimidinone Ligands. J. Comput.-Aided Mol. Des. 2000, 14, 647-657.
-
(2000)
J. Comput.-Aided Mol. Des.
, vol.14
, pp. 647-657
-
-
Guccione, S.1
Doweyko, A.M.2
Chen, H.3
Barretta, G.U.4
Balzano, F.5
-
24
-
-
0027212592
-
Comparison of the minimal steric difference (MTD) and Comparative Molecular Field Analysis (CoMFA) methods for analysis of bonding of steroids to carrier proteins
-
Oprea, T. I.; Ciubotariu, D.; Sulea, T. I.; Simon, Z. Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Bonding 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.I.3
Simon, Z.4
-
25
-
-
0027730929
-
Multiconformational minimal steric difference. Structure-acetylcholinesterase hydrolysis rates relations for acetic acid esters
-
Ciubotariu, D.; Deretey, E.; Oprea, T. I.; Sulea, T.; Simon, Z.; Kurunczi, L.; Chiriac, A. Multiconformational Minimal Steric Difference. Structure-Acetylcholinesterase Hydrolysis Rates Relations for Acetic Acid Esters. Quant. Struct.-Act. Relat. 1993, 12, 367-372.
-
(1993)
Quant. Struct.-Act. Relat.
, vol.12
, pp. 367-372
-
-
Ciubotariu, D.1
Deretey, E.2
Oprea, T.I.3
Sulea, T.4
Simon, Z.5
Kurunczi, L.6
Chiriac, A.7
-
26
-
-
0036628551
-
MTD-PLS a PLS-based variant of the MTD methodol. 2. Mapping ligand-receptor interactions. Enzymatic acetic acid esters hydrolysis
-
Kurunczi, L.; Olah, M.; Oprea, T. I.; Bologa, C.; Simon, Z. MTD-PLS: A PLS-Based Variant of the MTD Methodol. 2. Mapping Ligand-Receptor Interactions. Enzymatic Acetic Acid Esters Hydrolysis. J. Chem. Inf. Comput. Sci. 2002, 42, 841-846.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 841-846
-
-
Kurunczi, L.1
Olah, M.2
Oprea, T.I.3
Bologa, C.4
Simon, Z.5
-
27
-
-
0035238420
-
MTD-PLS a PLS-based variant of the MTD methodol. A 3D-QSAR analysis of receptor affinities for a series of halogenated dibenzoxin and biphenyl derivatives
-
Oprea, T. I.; Kurunczi, L.; Olah, M.; Simon, Z. MTD-PLS: A PLS-Based Variant of the MTD Methodol. A 3D-QSAR Analysis of Receptor Affinities for a Series of Halogenated Dibenzoxin and Biphenyl Derivatives. SAR QSAR Environ. Res. 2001, 12, 75-92.
-
(2001)
SAR QSAR Environ. Res.
, vol.12
, pp. 75-92
-
-
Oprea, T.I.1
Kurunczi, L.2
Olah, M.3
Simon, Z.4
-
28
-
-
0029382594
-
A new procedure for improving the predictiveness of CoMFA models its application to a set of dihydrofolate reductase inhibitors
-
Kroemer, R. T.; Hecht, P. A New Procedure for Improving the Predictiveness of CoMFA Models and its Application to a Set of Dihydrofolate Reductase Inhibitors. J. Comput.-Aided Mol. Des. 1995, 9, 396-406.
-
(1995)
J. Comput.-Aided Mol. Des.
, vol.9
, pp. 396-406
-
-
Kroemer, R.T.1
Hecht, P.2
-
29
-
-
0036429879
-
Rapid evaluation of molecular shape similarity index using pairwise calculation of the nearest atomic distances
-
Kotani, T.; Higashiura, K. Rapid Evaluation of Molecular Shape Similarity Index Using Pairwise Calculation of the Nearest Atomic Distances. J. Chem. Inf. Comput. Sci. 2002, 42, 58-63.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 58-63
-
-
Kotani, T.1
Higashiura, K.2
-
30
-
-
2542417953
-
-
Accelrys Inc., San Diego, CA
-
WebLab ViewerLite 4.0, Accelrys Inc., San Diego, CA.
-
WebLab ViewerLite 4.0
-
-
-
31
-
-
0001458213
-
Utilization of gaussian functions for the rapid evaluation of molecular similarity
-
Good, A. C.; Hodgkin, E. E.; Richards, W. G. Utilization of Gaussian Functions for the Rapid Evaluation of Molecular Similarity. J. Chem. Inf. Comput. Sci. 1992, 32, 188-191.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 188-191
-
-
Good, A.C.1
Hodgkin, E.E.2
Richards, W.G.3
-
32
-
-
33751385180
-
Rapid evaluation of shape similarity using gaussian function
-
Good, A. C.; Richards, W. G. Rapid Evaluation of Shape Similarity Using Gaussian Function. J. Chem. Inf. Comput. Sci. 1993, 33, 112-116.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 112-116
-
-
Good, A.C.1
Richards, W.G.2
-
33
-
-
0024716284
-
Atomic physicochemical parameters for three-dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their applications for an automated super-imposition of certain naturally occurring nucleoside antibiotics
-
Viswanadhan, V. N.; Ghose, A. K.; Revankar, G. R.; Robins, R. K. Atomic Physicochemical Parameters for Three-Dimensional Structure Directed Quantitative Structure-Activity Relationships. 4. Additional Parameters for Hydrophobic and Dispersive Interactions and Their Applications for an Automated Super-imposition of Certain Naturally Occurring Nucleoside Antibiotics. J. Chem. Inf. Comput. Sci. 1989, 29, 163-172.
-
(1989)
J. Chem. Inf. Comput. Sci.
, vol.29
, pp. 163-172
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Revankar, G.R.3
Robins, R.K.4
-
34
-
-
0000433140
-
Prediction of solvation free energies of small organic molecules: Additive-constitutive models based on molecular fingerprints and atomic constants
-
Viswanadhan, V. N.; Ghose, A. K.; Singh, U. C.; Wendoloski, J. J. Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants. J. Chem. Inf Comput. Sci. 1999, 39, 405-412.
-
(1999)
J. Chem. Inf Comput. Sci.
, vol.39
, pp. 405-412
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Singh, U.C.3
Wendoloski, J.J.4
-
35
-
-
0033810332
-
Estimating aqueous solvation and lipophilicity of small organic molecules: A comparative overview of atom/group contribution methods
-
Viswanadhan, V. N.; Ghose, A. K.; Wendoloski, J. J. Estimating Aqueous Solvation and Lipophilicity of Small Organic Molecules: A Comparative Overview of Atom/group Contribution Methods. Perspect. Drug Discovery Des. 2000, 19, 85-98.
-
(2000)
Perspect. Drug Discovery Des.
, vol.19
, pp. 85-98
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Wendoloski, J.J.3
-
36
-
-
0000486708
-
Assessment of methods used for predicting lipophilicity: Application to nucleosides and nucleoside bases
-
Viswanadhan, V. N.; Reddy, M. R.; Bacquet, R. J.; Erion, M. D. Assessment of Methods Used for Predicting Lipophilicity: Application to Nucleosides and Nucleoside Bases. J. Comput. Chem. 1993, 14, 1019-1026.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1019-1026
-
-
Viswanadhan, V.N.1
Reddy, M.R.2
Bacquet, R.J.3
Erion, M.D.4
-
37
-
-
0032488013
-
FlexS: A method for fast flexible ligand superposition
-
Lemmen, C.; Lengauer, T.; Klebe, G. FlexS: A Method for Fast Flexible Ligand Superposition. J. Med. Chem. 1998, 41, 4502-4520.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 4502-4520
-
-
Lemmen, C.1
Lengauer, T.2
Klebe, G.3
-
38
-
-
0037168053
-
Inhibitory mode of 1,5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: Molecular docking and 3D QSAR analyses
-
Liu, H.; Huang, X.; Shen, J.; Luo, X.; Li, M.; Xiong, B.; Chen, G.; Yang, Y.; Jiang, H.; Chen, K. Inhibitory Mode of 1,5-Diarylpyrazole Derivatives Against Cyclooxygenase-2 and Cyclooxygenase-1: Molecular Docking and 3D QSAR Analyses. J. Med. Chem. 2002, 45, 4816-4827.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 4816-4827
-
-
Liu, H.1
Huang, X.2
Shen, J.3
Luo, X.4
Li, M.5
Xiong, B.6
Chen, G.7
Yang, Y.8
Jiang, H.9
Chen, K.10
-
39
-
-
0027672324
-
Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFA
-
Bush, B. L.; Nachbar, R. B., Jr. Sample-Distance Partial Least Squares: PLS Optimized for Many Variables, with Application to CoMFA. J. Comput.-Aided Mol. Des. 1993, 7, 587-619.
-
(1993)
J. Comput.-Aided Mol. Des.
, vol.7
, pp. 587-619
-
-
Bush, B.L.1
Nachbar Jr., R.B.2
-
41
-
-
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
-
42
-
-
0027308233
-
Three-dimensional quantitative structure-activity relationship of angiotensin-converting enzyme and thermolysin inhibitors. II. A comparison of CoMFA models incorporating molecular orbital fields and desolvation free energies based on active-analogue and complementary-receptor-field alignment rules
-
Waller, C. L.; Marshall, G. R. Three-Dimensional Quantitative Structure-Activity Relationship of Angiotensin-Converting Enzyme and Thermolysin Inhibitors. II. A Comparison of CoMFA Models Incorporating Molecular Orbital Fields and Desolvation Free Energies Based on Active-Analogue 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
-
43
-
-
2542452763
-
-
The steroid structures can be downloaded in the Gasteiger's group Website: http://www2.chemie.uni-erlangen.de/services/ steroids/.
-
-
-
-
45
-
-
0027518573
-
Structure-activity relationships from molecular similarity matrices
-
Good, A. C.; So, S. S.; Richards, W. G. Structure-activity relationships from molecular similarity matrices. J. Med. Chem. 1993, 36, 433-438.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 433-438
-
-
Good, A.C.1
So, S.S.2
Richards, W.G.3
-
46
-
-
0242500887
-
Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site?
-
Soliva, R.; Almansa, C.; Kalko, S. G.; Luque, F. J.; Orozco, M. Theoretical Studies on the Inhibition Mechanism of Cyclooxygenase-2. Is There a Unique Recognition Site? J. Med. Chem. 2003, 46, 1372-1382.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 1372-1382
-
-
Soliva, R.1
Almansa, C.2
Kalko, S.G.3
Luque, F.J.4
Orozco, M.5
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