-
1
-
-
0030534377
-
Similarity searching in databases of chemical structures
-
Downs, G. M.; Willett, P. Similarity searching in databases of chemical structures. Rev. Comput. Chem. 1997, 7, 1-66.
-
(1997)
Rev. Comput. Chem.
, vol.7
, pp. 1-66
-
-
Downs, G.M.1
Willett, P.2
-
2
-
-
5344244908
-
Chemical similarity searching
-
Willett, P. Chemical similarity searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 983-996
-
-
Willett, P.1
-
5
-
-
7044263277
-
Synthesis and application of small molecule libraries
-
Thompson, L. A.; Ellman, J. A. Synthesis and application of small molecule libraries. Chem. Rev. 1996, 96, 555-600.
-
(1996)
Chem. Rev.
, vol.96
, pp. 555-600
-
-
Thompson, L.A.1
Ellman, J.A.2
-
6
-
-
0001334659
-
Solution phase synthesis of chemical libraries for lead discovery
-
Garr, C. D.; Peterson, J. R.; Schultz, L.; Oliver, A. R.; Underiner, T. L.; Cramer, R. D.; Ferguson, A. M.; Lawless, A. S.; Patterson, D. E. J. Solution phase synthesis of chemical libraries for lead discovery. J. Biomol. Screen. 1996, 1, 179-186.
-
(1996)
J. Biomol. Screen.
, vol.1
, pp. 179-186
-
-
Garr, C.D.1
Peterson, J.R.2
Schultz, L.3
Oliver, A.R.4
Underiner, T.L.5
Cramer, R.D.6
Ferguson, A.M.7
Lawless, A.S.8
Patterson, D.E.J.9
-
7
-
-
0001252512
-
Virtual compound libraries: A new approach to decision making in molecular discovery research
-
Cramer, R. D.; Patterson, D. E.; Clark, R. D.; Soltanshahi, F.; Lawless, M. S. Virtual compound libraries: A new approach to decision making in molecular discovery research. J. Chem. Inf. Comput. Sci. 1998, 38, 1010-1023.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 1010-1023
-
-
Cramer, R.D.1
Patterson, D.E.2
Clark, R.D.3
Soltanshahi, F.4
Lawless, M.S.5
-
8
-
-
0032087816
-
Computational methods in molecular diversity and combinatorial chemistry
-
Bures, M. G.; Martin, Y. C. Computational methods in molecular diversity and combinatorial chemistry. Curr. Opin. Chem. Biol. 1998, 2, 376-380.
-
(1998)
Curr. Opin. Chem. Biol.
, vol.2
, pp. 376-380
-
-
Bures, M.G.1
Martin, Y.C.2
-
9
-
-
0342645323
-
Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
-
Brown, R. D.; Martin, Y. C. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection. J. Chem. Inf. Comput. Sci. 1996, 36, 572-584.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 572-584
-
-
Brown, R.D.1
Martin, Y.C.2
-
10
-
-
0031232030
-
Experimental designs for selecting molecules from large chemical databases
-
Higgs, R. E.; Bemis, K. G.; Watson, I. A.; Wikel, J. H. Experimental designs for selecting molecules from large chemical databases. J. Chem. Inf. Comput. Sci. 1997, 37, 861-870.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 861-870
-
-
Higgs, R.E.1
Bemis, K.G.2
Watson, I.A.3
Wikel, J.H.4
-
11
-
-
0032619434
-
Binary-QSAR analysis of estrogen receptor ligands
-
Gao, H.; Williams, C. I.; Labute, P.; Bajorath, J. Binary-QSAR analysis of estrogen receptor ligands. J. Chem. Inf. Comput. Sci. 1999, 39, 164-168.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 164-168
-
-
Gao, H.1
Williams, C.I.2
Labute, P.3
Bajorath, J.4
-
12
-
-
0032572819
-
Can we learn to distinguish between ""drug-like" and "nondrug-like" molecules?
-
Ajay, A.; Walters, W. P.; Murcko, M. A. Can we learn to distinguish between ""drug-like" and "nondrug-like" molecules? J. Med. Chem. 1998, 41, 3314-3324.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3314-3324
-
-
Ajay, A.1
Walters, W.P.2
Murcko, M.A.3
-
13
-
-
0032572816
-
A scoring scheme for discriminating between drugs and nondrugs
-
Sadowski, J.; Kubinyi, H. A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
14
-
-
33751392562
-
Molecular substructure similarity searching: Effective retrieval in two-dimensional structure databases
-
Hagadone, T. R. Molecular substructure similarity searching: Effective retrieval in two-dimensional structure databases. J. Chem. Inf. Comput. Sci. 1992, 32, 515-521.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 515-521
-
-
Hagadone, T.R.1
-
15
-
-
0030534012
-
Three-dimensional structure database searches
-
Good, A. C.; Mason, J. M. Three-dimensional structure database searches. Rev. Comput. Chem. 1995, 7, 67-117.
-
(1995)
Rev. Comput. Chem.
, vol.7
, pp. 67-117
-
-
Good, A.C.1
Mason, J.M.2
-
16
-
-
0016381211
-
Substructural analysis. A novel approach to the problem of drug design
-
Cramer, R. D.; Redl, G.; Berkhoff, C. E. Substructural analysis. A novel approach to the problem of drug design. J. Med. Chem. 1973, 17, 533-535.
-
(1973)
J. Med. Chem.
, vol.17
, pp. 533-535
-
-
Cramer, R.D.1
Redl, G.2
Berkhoff, C.E.3
-
17
-
-
0001232509
-
On the properties of bit string-based measures of chemical similarity
-
Flower, D. R. On the properties of bit string-based measures of chemical similarity. J. Chem. Inf. Comput. Sci. 1998, 38, 379-386.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 379-386
-
-
Flower, D.R.1
-
18
-
-
0027662829
-
"Patty": A programmable atom typer and language for automatic classification of atoms in molecular databases
-
Sheridan, R. P.; Bush, B. L. "Patty": A programmable atom typer and language for automatic classification of atoms in molecular databases. J. Chem. Inf. Comput. Sci. 1993, 33, 756-762.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 756-762
-
-
Sheridan, R.P.1
Bush, B.L.2
-
19
-
-
0004117251
-
-
Daylight Chemical Information Systems, Inc. Irvine, CA
-
James, C. A.; Weininger, D. Daylight theory manual. Daylight Chemical Information Systems, Inc. (URL: www.daylight.com), Irvine, CA, 1995.
-
(1995)
Daylight Theory Manual
-
-
James, C.A.1
Weininger, D.2
-
20
-
-
5244364312
-
The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding
-
Brown, R. D.; Martin, Y. C. The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding. J. Chem. Inf. Comput. Sci. 1997, 37, 1-9.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 1-9
-
-
Brown, R.D.1
Martin, Y.C.2
-
21
-
-
0030943408
-
Selecting optimally diverse compounds from structure databases: A validation study of two-dimensional and three-dimensional descriptors
-
Matter H. Selecting optimally diverse compounds from structure databases: A validation study of two-dimensional and three-dimensional descriptors. J. Med. Chem. 1997, 40, 1219-1229.
-
(1997)
J. Med. Chem.
, vol.40
, pp. 1219-1229
-
-
Matter, H.1
-
22
-
-
85037503986
-
-
St. Louis, MO
-
UNITY. Tripos, Inc. (URL: www.tripos.com), St. Louis, MO, 1995.
-
(1995)
-
-
-
23
-
-
85037501771
-
-
University St, Montreal, Quebec, Canada H3B 3X3
-
MOE (Molecular Operating Environment) Chemical Computing Group, Inc. (URL: www.chemcomp.com), 1255 University St, Montreal, Quebec, Canada H3B 3X3, 1998.
-
(1998)
, pp. 1255
-
-
-
24
-
-
85037517670
-
-
MDL Information Systems, Inc., 14600 Catalina St, San Leandro, CA 94577
-
MDL Information Systems, Inc., 14600 Catalina St, San Leandro, CA 94577.
-
-
-
-
25
-
-
0000892020
-
Clustering of large databases of compounds: Using MDL "keys" as structural descriptors
-
McGregor, M. J.; Pallai, P. V. Clustering of large databases of compounds: Using 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
-
26
-
-
0039700206
-
Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis
-
in press
-
Xue, L.; Godden, J.; Gao, H.; Bajorath, J. Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis. J. Chem. Inf. Comput. Sci., in press.
-
J. Chem. Inf. Comput. Sci.
-
-
Xue, L.1
Godden, J.2
Gao, H.3
Bajorath, J.4
-
27
-
-
0032015361
-
Identification of biological activity profiles using substructural analysis and genetic algorithms
-
Gillet, V. J.; Willett, P.; Bradshaw, J. Identification of biological activity profiles using substructural analysis and genetic algorithms. J. Chem. Inf. Comput. Sci. 1998, 38, 165-179.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 165-179
-
-
Gillet, V.J.1
Willett, P.2
Bradshaw, J.3
-
28
-
-
0031189711
-
Molecular recognition of protein-ligand complexes: Applications to drug design
-
Babine, R. E.; Bender, S. L. Molecular recognition of protein-ligand complexes: applications to drug design. Chem. Rev. 1997, 97, 1359-1472.
-
(1997)
Chem. Rev.
, vol.97
, pp. 1359-1472
-
-
Babine, R.E.1
Bender, S.L.2
-
30
-
-
85037502330
-
-
Maybridge Chemical Co. Ltd., Trevillett, Tintagel, Cornwall PL34 OHW, U.K.
-
Maybridge Chemical Co. Ltd., Trevillett, Tintagel, Cornwall PL34 OHW, U.K.
-
-
-
-
31
-
-
0029783934
-
Neighborhood behavior: A useful concept for validation of molecular descriptors
-
Patterson, D. E.; Cramer, R. D.; Ferguson, A. M.; Clark, R. D.; Weinberger, L. E. Neighborhood behavior: A useful concept for validation of molecular 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
Ferguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
-
32
-
-
45249127902
-
Principal component analysis and partial least squares regression
-
Glen, W. G.; Dunn, W. J.; Scott, D. R. Principal component analysis and partial least squares regression. Tetrahedron Comput. Methodol. 1989, 2, 349-376.
-
(1989)
Tetrahedron Comput. Methodol.
, vol.2
, pp. 349-376
-
-
Glen, W.G.1
Dunn, W.J.2
Scott, D.R.3
-
33
-
-
85037503765
-
QuaSAR-Cluster: A different view of molecular clustering
-
Labute, P. QuaSAR-Cluster: A different view of molecular clustering. Journal of the Chemical Computing Group (URL: www.chemcomp.com/article/cluster.htm), 1998.
-
(1998)
Journal of the Chemical Computing Group
-
-
Labute, P.1
-
34
-
-
0017645935
-
Hydrogen-bonding parameter and its significance in quantitative structure-activity study
-
Fujita, T.; Nishioka, T.; Nakajima, M. Hydrogen-bonding parameter and its significance in quantitative structure-activity study. J. Med. Chem. 1977, 20, 1071-1081.
-
(1977)
J. Med. Chem.
, vol.20
, pp. 1071-1081
-
-
Fujita, T.1
Nishioka, T.2
Nakajima, M.3
-
35
-
-
0020371598
-
The structural dependence of amino acid hydrophobicity parameters
-
Charton, M.; Charton, B. I. The structural dependence of amino acid hydrophobicity parameters. J. Theor. Biol. 1982, 99, 629-644.
-
(1982)
J. Theor. Biol.
, vol.99
, pp. 629-644
-
-
Charton, M.1
Charton, B.I.2
-
36
-
-
0022650034
-
Physical factors contributing to hydrophobic constant π
-
Yang, G.; Lien, E. J.; Guo, Z. Physical factors contributing to hydrophobic constant π. Quant. Struct.-Act. Relat. 1986, 5, 12-18.
-
(1986)
Quant. Struct.-Act. Relat.
, vol.5
, pp. 12-18
-
-
Yang, G.1
Lien, E.J.2
Guo, Z.3
|