-
1
-
-
0005123846
-
Automated chemical hypothesis generation and database searching with catalyst
-
Müller, K., Ed.; ESCOM Science Publishers B. V.: Leiden, The Netherlands
-
Sprague, P. W. Automated Chemical Hypothesis Generation and Database Searching with Catalyst. Perspectives in Drug Discovery and Design; Müller, K., Ed.; ESCOM Science Publishers B. V.: Leiden, The Netherlands, 1995; Vol. 3, pp 1-20.
-
(1995)
Perspectives in Drug Discovery and Design
, vol.3
, pp. 1-20
-
-
Sprague, P.W.1
-
2
-
-
0030137662
-
Identification of common functional configurations among molecules
-
Barnum, D.; Greene, J.; Smellie, A.; Sprague, P. Identification of Common Functional Configurations among Molecules. J. Chem. Inf. Comput. Sci. 1996, 36, 563-571.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 563-571
-
-
Barnum, D.1
Greene, J.2
Smellie, A.3
Sprague, P.4
-
3
-
-
0028550028
-
Chemical function queries for 3D database search
-
Greene, J.; Kahn, S.; Savoj, H.; Sprague, P.; Teig, S. Chemical Function Queries for 3D Database Search. J. Chem. Inf. Comput. Sci. 1994, 34, 1297-1308.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1297-1308
-
-
Greene, J.1
Kahn, S.2
Savoj, H.3
Sprague, P.4
Teig, S.5
-
4
-
-
85034127371
-
-
Molecular Simulations Inc., San Diego, CA
-
Molecular Simulations Inc., San Diego, CA.
-
-
-
-
5
-
-
85034129018
-
-
Chemical Design Ltd., Oxfordshire, U.K.
-
Chemical Design Ltd., Oxfordshire, U.K.
-
-
-
-
6
-
-
0029348572
-
Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors
-
Good, A. C.; Kuntz, I. D. Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors. J. Comput.-Aided Mol. Des. 1995, 9, 373.
-
(1995)
J. Comput.-Aided Mol. Des.
, vol.9
, pp. 373
-
-
Good, A.C.1
Kuntz, I.D.2
-
7
-
-
0000465937
-
Diversity profiling and design using 3D pharmacophores: Pharmacophore-derived queries (PDQ)
-
Pickett, S. D.; Mason, J. S.; McLay, I. M. Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ). J. Chem. Inf. Comput. Sci. 1996, 36, 1214-1223.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 1214-1223
-
-
Pickett, S.D.1
Mason, J.S.2
McLay, I.M.3
-
9
-
-
0032011516
-
DIVSEL and COMPLIB - Strategies for the design and comparison of combinatorial libraries using pharmacophoric descriptors
-
Pickett, S. D.; Luttmann, C.; Guerin, V.; Laoui, A.; James, E. DIVSEL and COMPLIB - Strategies for the design and comparison of combinatorial libraries using pharmacophoric descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 144-150.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 144-150
-
-
Pickett, S.D.1
Luttmann, C.2
Guerin, V.3
Laoui, A.4
James, E.5
-
10
-
-
0000128084
-
Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors
-
Chen, X.; Rusinko, A.; Young, S. S. Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 1054-1062.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 1054-1062
-
-
Chen, X.1
Rusinko, A.2
Young, S.S.3
-
11
-
-
31444452744
-
Automatic generation of 3D-atomic coordinates for organic molecules
-
Gasteiger, J.; Rudolph, C.; Sadowski, J. Automatic Generation of 3D-Atomic Coordinates for Organic Molecules. Tetrahedron Comput. Methodol. 1990, 3, 537-547.
-
(1990)
Tetrahedron Comput. Methodol.
, vol.3
, pp. 537-547
-
-
Gasteiger, J.1
Rudolph, C.2
Sadowski, J.3
-
12
-
-
0028466540
-
Comparison of automatic three-dimensional model builders using 639 x-ray structures
-
Sadowski, J.; Gasteiger, J.; Klebe, G. Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures. J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1000-1008
-
-
Sadowski, J.1
Gasteiger, J.2
Klebe, G.3
-
13
-
-
0039486927
-
A chemical structure storage and search system developed at Du Pont
-
Gluck, D. J. A chemical structure storage and search system developed at Du Pont. J. Chem. Doc. 1965, 5, 43-51.
-
(1965)
J. Chem. Doc.
, vol.5
, pp. 43-51
-
-
Gluck, D.J.1
-
14
-
-
0022095776
-
Animating rotation with quaternion curves
-
Shoemake, K. Animating rotation with quaternion curves. SIGGRAPH 1985, 19, 245-254.
-
(1985)
SIGGRAPH
, vol.19
, pp. 245-254
-
-
Shoemake, K.1
-
15
-
-
85034128582
-
-
MDL Information Systems, Inc., San Leandro, CA
-
MDL Information Systems, Inc., San Leandro, CA.
-
-
-
-
16
-
-
0000892020
-
Clustering of large databases of compounds: Using the MDL "keys" as structural descriptors
-
McGregor, M. J.; Pallai, P. V. Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors. J. Chem. Inf. Comput. Sci. 1997, 37, 443-448.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 443-448
-
-
McGregor, M.J.1
Pallai, P.V.2
-
17
-
-
0042292781
-
Partial least-squares method for spectrofluorimetric analysis of mixtures of humic acid and lignin sulfonate
-
Lindberg, W.; Persson, J.-A.; Wold, S. Partial least-squares method for spectrofluorimetric analysis of mixtures of humic acid and lignin sulfonate. Anal. Chem. 1983, 55, 643-648.
-
(1983)
Anal. Chem.
, vol.55
, pp. 643-648
-
-
Lindberg, W.1
Persson, J.-A.2
Wold, S.3
-
18
-
-
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
-
19
-
-
0003122173
-
Partial least squares projections to latent structures (PLS) in chemistry
-
John Wiley & Sons: New York
-
Wold, S.; Sjöström, M.; Eriksson, L. Partial least squares projections to latent structures (PLS) in chemistry. Encyclopedia of Computational Chemistry; John Wiley & Sons: New York, 1998; pp 2006-2021.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 2006-2021
-
-
Wold, S.1
Sjöström, M.2
Eriksson, L.3
-
20
-
-
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
-
21
-
-
0000853115
-
1996 estrogens and progestins
-
Hardman, J. G., Limbird, L. E., Eds.; McGraw-Hill: New York
-
Williams, C. L.; Stancel, G. M. 1996 Estrogens and Progestins. In Goodman and Gillman's The Pharmacological Basis of Therapeutics, 9th ed.; Hardman, J. G., Limbird, L. E., Eds.; McGraw-Hill: New York, 1996; pp 1411-1440.
-
(1996)
Goodman and Gillman's the Pharmacological Basis of Therapeutics, 9th Ed.
, pp. 1411-1440
-
-
Williams, C.L.1
Stancel, G.M.2
-
22
-
-
0031410762
-
Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: Predictions across species
-
Tong, W.; Perkins, R.; Strelitz, R.; Collantes, E. R.; Keenan, S.; Welsh, W. J.; Branham, W. S.; Sheehan, D. M. Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: Predictions across species. Environ. Health Perspect. 1997, 105, 1116-1124.
-
(1997)
Environ. Health Perspect
, vol.105
, pp. 1116-1124
-
-
Tong, W.1
Perkins, R.2
Strelitz, R.3
Collantes, E.R.4
Keenan, S.5
Welsh, W.J.6
Branham, W.S.7
Sheehan, D.M.8
-
23
-
-
0030795434
-
QSAR models for binding of estrogenic compounds to estrogen receptor α and β subtypes
-
Tong, W.; Perkins, R.; Xing, L.; Welsh, W. J.; Sheehan, D. M. QSAR models for binding of estrogenic compounds to estrogen receptor α and β subtypes. Endocrinology 1997, 138, 4022-4025.
-
(1997)
Endocrinology
, vol.138
, pp. 4022-4025
-
-
Tong, W.1
Perkins, R.2
Xing, L.3
Welsh, W.J.4
Sheehan, D.M.5
-
24
-
-
0029086592
-
Examination of the estrogen receptor binding affinities of polychlorinated hydroxybiphenyls using three-dimensional quantitative structure-activity relationships
-
Waller, C. L.; Minor, D. L.; Mckinney, J. D. Examination of the estrogen receptor binding affinities of polychlorinated hydroxybiphenyls using three-dimensional quantitative structure-activity relationships. Environ. Health Perspect. 1996, 103, 702-707.
-
(1996)
Environ. Health Perspect
, vol.103
, pp. 702-707
-
-
Waller, C.L.1
Minor, D.L.2
McKinney, J.D.3
-
25
-
-
0029852782
-
Quantitative structure-activity relationships for polychlorinated hydroxybiphenyl estrogen receptor binding affinity: An assessment of conformer flexibility
-
Bradbury, S. P.; Mekenyan, O. G.; Ankley, G. T. Quantitative structure-activity relationships for polychlorinated hydroxybiphenyl estrogen receptor binding affinity: An assessment of conformer flexibility. Environ. Toxicol. Chem. 1996, 15, 1945-1954.
-
(1996)
Environ. Toxicol. Chem.
, vol.15
, pp. 1945-1954
-
-
Bradbury, S.P.1
Mekenyan, O.G.2
Ankley, G.T.3
-
26
-
-
0028063420
-
Quantitative structure-activity relationships/comparative molecular field analysis (QSAR/ CoMFA) for receptor-binding properties of halogenated estradiol derivatives
-
Gantchev, T. G.; Ali, H.; van Lier, J. E. Quantitative Structure-Activity Relationships/Comparative Molecular Field Analysis (QSAR/ CoMFA) for Receptor-Binding Properties of Halogenated Estradiol Derivatives. J. Med. Chem. 1994, 37, 4164-4176.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 4164-4176
-
-
Gantchev, T.G.1
Ali, H.2
Van Lier, J.E.3
-
27
-
-
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
-
28
-
-
0032109698
-
Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to estrogen receptor
-
Tong, W.; Lowis, D. R.; Perkins, R.; Chen, Y.; Welsh, W. J.; Goddette, D. W.; Heritage, T. W.; Sheehan, D. M. Evaluation of Quantitative Structure-Activity Relationship Methods for Large-Scale Prediction of Chemicals Binding to Estrogen Receptor. J. Chem. Inf. Comput. Sci. 1998, 38, 669-677.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 669-677
-
-
Tong, W.1
Lowis, D.R.2
Perkins, R.3
Chen, Y.4
Welsh, W.J.5
Goddette, D.W.6
Heritage, T.W.7
Sheehan, D.M.8
-
29
-
-
0030667676
-
Molecular basis of agonism and antagonism in the estrogen receptor
-
Brzozowski, A. M.; Pike, A. C. W.; Dauter, Z.; Hubbard, R. E.; Bonn, T.; Engstrom, O.; Ohman, L.; Greene, G. L.; Gustafsson, J.-A.; Carlquist, M. Molecular basis of agonism and antagonism in the estrogen receptor. Nature (London) 1997, 389, 753-758.
-
(1997)
Nature (London)
, vol.389
, pp. 753-758
-
-
Brzozowski, A.M.1
Pike, A.C.W.2
Dauter, Z.3
Hubbard, R.E.4
Bonn, T.5
Engstrom, O.6
Ohman, L.7
Greene, G.L.8
Gustafsson, J.-A.9
Carlquist, M.10
-
30
-
-
0031039888
-
Comparison of the ligand binding specificity and transcript tissue distribution of estrogen receptors α and β
-
Kuiper, G. G. J. M.; Carlsson, B.; Grandien, K.; Enmark, E.; Haeggblad, J.; Nilsson, S.; Gustafsson, J.-A. Comparison of the ligand binding specificity and transcript tissue distribution of estrogen receptors α and β. Endocrinology 1997, 138, 863-870.
-
(1997)
Endocrinology
, vol.138
, pp. 863-870
-
-
Kuiper, G.G.J.M.1
Carlsson, B.2
Grandien, K.3
Enmark, E.4
Haeggblad, J.5
Nilsson, S.6
Gustafsson, J.-A.7
|