-
1
-
-
0033193582
-
Database searching for compounds with similar biological activity using short binary bit string representations of molecules
-
Xue, L.; Godden, J.; Bajorath, J. Database searching for compounds with similar biological activity using short binary bit string representations of molecules. J. Chem. Inf. Comput. Sci. 1999, 39, 881-886.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 881-886
-
-
Xue, L.1
Godden, J.2
Bajorath, J.3
-
3
-
-
85037475716
-
-
UNITY; Tripos, Inc.: St. Louis, MO, 1995
-
UNITY; Tripos, Inc.: St. Louis, MO, 1995.
-
-
-
-
4
-
-
5244364312
-
The information content of 2D and 3D molecular descriptors relevant to ligand-receptor binding
-
Brown, R. D.; Martin, Y. C. The information content of 2D and 3D molecular descriptors relevant to ligand-receptor binding. J. Chem. Inf. Comput. Sci. 1997, 37, 731-740.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 731-740
-
-
Brown, R.D.1
Martin, Y.C.2
-
5
-
-
0002100872
-
Descriptors for diversity analysis
-
Brown, R. D. Descriptors for diversity analysis. Perspect. Drug Discovery Des. 1997, 7/8, 31-49.
-
(1997)
Perspect. Drug Discovery Des.
, vol.7-8
, pp. 31-49
-
-
Brown, R.D.1
-
6
-
-
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
-
7
-
-
84872615208
-
-
MDL Information Systems Inc.: 14600 Catalina Street, San Leandro, CA 94577
-
MACCS keys; MDL Information Systems Inc.: 14600 Catalina Street, San Leandro, CA 94577.
-
MACCS Keys
-
-
-
8
-
-
0039700206
-
Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis
-
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. 1999, 39, 699-704.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 699-704
-
-
Xue, L.1
Godden, J.2
Gao, H.3
Bajorath, J.4
-
9
-
-
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
-
10
-
-
85037476292
-
QuaSAR - Cluster: A different view of molecular clustering
-
Labute, P. QuaSAR - Cluster: A different view of molecular clustering. J. Chem. Comput. Group. http://www.chemcomp.com/article/ cluster.htm.
-
J. Chem. Comput. Group
-
-
Labute, P.1
-
11
-
-
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
-
12
-
-
0034181655
-
Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm
-
Xue, L.; Bajorath, J. Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm. J. Chem. Inf. Comput. Sci. 2000, 40, 801-809.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 801-809
-
-
Xue, L.1
Bajorath, J.2
-
13
-
-
85037480049
-
-
Chemical Computing Group Inc.: 1255 University Street, Montreal, Quebec, Canada, H3B 3X3
-
MOE (Molecular Operating Environment); version 1999.05; Chemical Computing Group Inc.: 1255 University Street, Montreal, Quebec, Canada, H3B 3X3.
-
MOE (Molecular Operating Environment); Version 1999.05
-
-
-
14
-
-
0015680655
-
Clustering using a similarity measure based on shared nearest neighbors
-
Jarvis, R. A.; Patrick, E. A. Clustering using a similarity measure based on shared nearest neighbors. IEEE Trans. Comput. 1973, C-22, 1025-1034.
-
(1973)
IEEE Trans. Comput.
, vol.C-22
, pp. 1025-1034
-
-
Jarvis, R.A.1
Patrick, E.A.2
-
15
-
-
33746132663
-
Implementation of nonhierarchical clustering analysis methods in chemical information systems: Selection of compounds for biological testing and clustering of substructure search output
-
Willett, P.; Winterman, V.; Bawden, D. Implementation of nonhierarchical clustering analysis methods in chemical information systems: Selection of compounds for biological testing and clustering of substructure search output. J. Chem. Inf. Comput. Sci. 1986, 26, 109-118.
-
(1986)
J. Chem. Inf. Comput. Sci.
, vol.26
, pp. 109-118
-
-
Willett, P.1
Winterman, V.2
Bawden, D.3
-
17
-
-
0011466116
-
-
CD-ROM version 1999; CRC Press LLC: 2000 NW Corporate Blvd, Boca Raton, FL 33431
-
Chapman & Hall, Dictionary of Natural Products; CD-ROM version 1999; CRC Press LLC: 2000 NW Corporate Blvd, Boca Raton, FL 33431.
-
Chapman & Hall, Dictionary of Natural Products
-
-
-
19
-
-
49149147973
-
Iterative partial equalization of orbital electronegativity - A rapid access to atomic charges
-
Gasteiger, J.; Marsili, M. Iterative partial equalization of orbital electronegativity - A rapid access to atomic charges. Tetrahedron 1980, 36, 3219-3228.
-
(1980)
Tetrahedron
, vol.36
, pp. 3219-3228
-
-
Gasteiger, J.1
Marsili, M.2
-
20
-
-
0000742117
-
Indexes of molecular shape from chemical graphs
-
Kier, L. B. Indexes of molecular shape from chemical graphs. Med. Res. Rev. 1987, 7, 417-440.
-
(1987)
Med. Res. Rev.
, vol.7
, pp. 417-440
-
-
Kier, L.B.1
-
21
-
-
0000697995
-
Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds
-
Petitjean, M. Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds. J. Chem. Inf. Comput. Sci. 1992, 32, 331-337.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 331-337
-
-
Petitjean, M.1
|