-
1
-
-
0038042482
-
Chemical substructures in drug discovery
-
Merlot, C.; Domine, D.; Cleva, C.; Church, D. J. Chemical substructures in drug discovery. Drug Discovery Today 2003, 8, 594-602.
-
(2003)
Drug Discovery Today
, vol.8
, pp. 594-602
-
-
Merlot, C.1
Domine, D.2
Cleva, C.3
Church, D.J.4
-
2
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 1996, 39, 2887-2893.
-
(1996)
J. Med. Chem
, vol.39
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
3
-
-
0000131605
-
Chemical fragment generation and clustering software
-
Barnard, J. M.; Downs, G. M. Chemical fragment generation and clustering software. J. Chem. Inf. Comput. Sci. 1997, 37, 141-142.
-
(1997)
J. Chem. Inf. Comput. Sci
, vol.37
, pp. 141-142
-
-
Barnard, J.M.1
Downs, G.M.2
-
4
-
-
0000892020
-
Clustering of large databases of compounds using MDL "keys" as structural descriptors
-
McGregor, M. J.; Paliai, 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
Paliai, P.V.2
-
5
-
-
0036827075
-
Reoptimization of MDL keys for use in drug discovery
-
Durant, J. L.; Leland, B. A.; Henry, D. R.; Nourse, J. G. Reoptimization of MDL keys for use in drug discovery. J. Chem. Inf. Comput. Sci. 2002, 42, 1273-1280.
-
(2002)
J. Chem. Inf. Comput. Sci
, vol.42
, pp. 1273-1280
-
-
Durant, J.L.1
Leland, B.A.2
Henry, D.R.3
Nourse, J.G.4
-
6
-
-
0032058905
-
RECAP-retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
Lewell, X. Q.; Judd, D. B.; Watson, S. P.; Hann, M. M. RECAP-retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J. Chem. Inf. Comput. Sci. 1998, 38, 511-522.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.B.2
Watson, S.P.3
Hann, M.M.4
-
7
-
-
0023965741
-
-
Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
-
Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
-
-
-
-
8
-
-
18344367660
-
LINGO, an efficient holographic text based method to calculate properties and intermolecular similarities
-
Vidal, D.; Thormann, M.; Pons, M. LINGO, an efficient holographic text based method to calculate properties and intermolecular similarities. J. Chem. Inf. Model. 2005, 45, 386-393.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 386-393
-
-
Vidal, D.1
Thormann, M.2
Pons, M.3
-
9
-
-
33845722289
-
SMFREP: Predicting chemical activity from SMTLES
-
Karwath, A.; De Raedt, L. SMFREP: predicting chemical activity from SMTLES. J. Chem. Inf. Model. 2006, 46, 2432-2444.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 2432-2444
-
-
Karwath, A.1
De Raedt, L.2
-
10
-
-
33750381015
-
Assessment of molecular similarity from the analysis of randomly generated structural fragment populations
-
Batista, J.; Godden, J. W.; Bajorath, J. Assessment of molecular similarity from the analysis of randomly generated structural fragment populations. J. Chem. Inf. Model. 2006, 46, 1937-1944.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 1937-1944
-
-
Batista, J.1
Godden, J.W.2
Bajorath, J.3
-
11
-
-
34547678010
-
Mining of randomly generated molecular fragment populations uncovers activity-specific fragment hierarchies
-
Batista, J.; Bajorath, J. Mining of randomly generated molecular fragment populations uncovers activity-specific fragment hierarchies. J. Chem. Inf. Model. 2007, 47, 1405-1413.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 1405-1413
-
-
Batista, J.1
Bajorath, J.2
-
12
-
-
37249031865
-
Mapping of activity-specific fragment pathways isolated from random fragment populations reveals the formation of coherent molecular cores
-
Lounkine, E.; Batista, J.; Bajorath, J. Mapping of activity-specific fragment pathways isolated from random fragment populations reveals the formation of coherent molecular cores. J. Chem. Inf. Model. 2007, 47, 2113-2119.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 2113-2119
-
-
Lounkine, E.1
Batista, J.2
Bajorath, J.3
-
13
-
-
33846881583
-
Chemical database mining through entropy-based molecular similarity assessment of randomly generated structural fragment populations
-
Batista, J.; Bajorath, J. Chemical database mining through entropy-based molecular similarity assessment of randomly generated structural fragment populations. J. Chem. Inf. Model. 2007, 47, 59-68.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 59-68
-
-
Batista, J.1
Bajorath, J.2
-
14
-
-
13844312649
-
ZINC - a free database of commercially available compounds for virtual screening
-
Irwin, J. J.; Shoichet, B. K. ZINC - a free database of commercially available compounds for virtual screening. J. Chem. Inf. Model. 2005, 45, 177-182.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
15
-
-
0014757386
-
A general method applicable to the search for similarities in the amino acid sequence of two proteins
-
Needleman, S. B.; Wunsch, C. D. A general method applicable to the search for similarities in the amino acid sequence of two proteins. J. Mol. Biol. 1970, 48, 443-453.
-
(1970)
J. Mol. Biol
, vol.48
, pp. 443-453
-
-
Needleman, S.B.1
Wunsch, C.D.2
-
16
-
-
37249035761
-
Multiple Global Alignment and Phylogenetic Trees
-
1st ed, John Wiley & Sons Ltd, West Sussex, England
-
Eidhammer, I.; Jonassen, I.; Taylor, W. R. Multiple Global Alignment and Phylogenetic Trees. In Protein Bioinformatics: An Algorithmic Approach to Sequence and Structure Analysis, 1st ed.; John Wiley & Sons Ltd.: West Sussex, England, 2004; p 83.
-
(2004)
Protein Bioinformatics: An Algorithmic Approach to Sequence and Structure Analysis
, pp. 83
-
-
Eidhammer, I.1
Jonassen, I.2
Taylor, W.R.3
-
17
-
-
0027968068
-
CLUSTAL W: Improving the sensitivity of progressive multiple sequence alignment through sequence weighting, position-specific gap penalties and weight matrix choice
-
Thompson, J. D.; Higgins, D. G.; Gibson, T. B. CLUSTAL W: improving the sensitivity of progressive multiple sequence alignment through sequence weighting, position-specific gap penalties and weight matrix choice. Nucleic Acids Res. 1994, 29, 4673-4680.
-
(1994)
Nucleic Acids Res
, vol.29
, pp. 4673-4680
-
-
Thompson, J.D.1
Higgins, D.G.2
Gibson, T.B.3
-
18
-
-
0038170311
-
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
-
Schuffenhauer, A.; Floersheim, P.; Acklin, P.; Jacoby, E. Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins. J. Chem. Inf. Comput. Sci. 2003, 43, 391-405.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 391-405
-
-
Schuffenhauer, A.1
Floersheim, P.2
Acklin, P.3
Jacoby, E.4
-
19
-
-
5344244908
-
Chemical similarity searching
-
Willett, P.; Barnard, J. M.; Downs, G. M. 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
Barnard, J.M.2
Downs, G.M.3
-
20
-
-
85128246830
-
-
Geppert, H.; Horváth, T.; Gärtner, T.; Wrobel, S.; Bajorath, J. Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds. J. Chem. Inf. Model. 2008, in press.
-
Geppert, H.; Horváth, T.; Gärtner, T.; Wrobel, S.; Bajorath, J. Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds. J. Chem. Inf. Model. 2008, in press.
-
-
-
-
21
-
-
47349129448
-
-
Molecular Drug Data Report (MDDR). Elsevier MDL: San Leandro, CA. http://www.mdl.com (accessed Sep 1, 2006).
-
Molecular Drug Data Report (MDDR). Elsevier MDL: San Leandro, CA. http://www.mdl.com (accessed Sep 1, 2006).
-
-
-
-
22
-
-
47349090584
-
-
Comprehensive Medicinal Chemistry Database (CMC-3D), Version 99.1; Elsevier MDL: San Leandro, CA. http://www.mdl.com (accessed Sep 1, 2006).
-
Comprehensive Medicinal Chemistry Database (CMC-3D), Version 99.1; Elsevier MDL: San Leandro, CA. http://www.mdl.com (accessed Sep 1, 2006).
-
-
-
-
23
-
-
0039700206
-
Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis
-
Xue, L.; Godden, J. W.; 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.W.2
Gao, H.3
Bajorath, J.4
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