-
1
-
-
67649341994
-
Navigating Structure-Activity Landscapes
-
Bajorath, J.; Peltason, L.; Wawer, M.; Guha, R.; Lajiness, M. S.; Van Die, J. H. Navigating Structure-Activity Landscapes Drug Discovery Today 2009, 14, 698-705
-
(2009)
Drug Discovery Today
, vol.14
, pp. 698-705
-
-
Bajorath, J.1
Peltason, L.2
Wawer, M.3
Guha, R.4
Lajiness, M.S.5
Van Die, J.H.6
-
2
-
-
77955510556
-
Data Structures and Computational Tools for the Extraction of SAR Information from Large Compound Sets
-
Wawer, M.; Lounkine, E.; Wassermann, A. M.; Bajorath, J. Data Structures and Computational Tools for the Extraction of SAR Information from Large Compound Sets Drug Discovery Today 2010, 15, 630-639
-
(2010)
Drug Discovery Today
, vol.15
, pp. 630-639
-
-
Wawer, M.1
Lounkine, E.2
Wassermann, A.M.3
Bajorath, J.4
-
3
-
-
78649844432
-
Activity Landscape Representations for Structure-Activity Relationship Analysis
-
8223.
-
Wassermann, A. M.; Wawer, M.; Bajorath, J. Activity Landscape Representations for Structure-Activity Relationship Analysis. J. Med. Chem. 2010, 53, 8209 - 8223.
-
(2010)
J. Med. Chem.
, vol.53
, pp. 8209
-
-
Wassermann, A.M.1
Wawer, M.2
Bajorath, J.3
-
4
-
-
32344448950
-
Statistical practice in high-throughput screening data analysis
-
DOI 10.1038/nbt1186, PII NBT1186
-
Malo, N.; Hanley, J. A.; Cerquozzi, S.; Pelletier, J.; Nadon, R. Statistical Practice in High-Throughput Data Analysis Nat. Biotechnol. 2006, 24, 167-175 (Pubitemid 43221699)
-
(2006)
Nature Biotechnology
, vol.24
, Issue.2
, pp. 167-175
-
-
Malo, N.1
Hanley, J.A.2
Cerquozzi, S.3
Pelletier, J.4
Nadon, R.5
-
5
-
-
0032833937
-
Visual Exploration of HTS Databases: Bridging the Gap between Chemistry and Biology
-
Ahlberg, C. Visual Exploration of HTS Databases: Bridging the Gap between Chemistry and Biology Drug Discovery Today 1999, 4, 270-485
-
(1999)
Drug Discovery Today
, vol.4
, pp. 270-485
-
-
Ahlberg, C.1
-
6
-
-
0001010920
-
Lead Scope: Software for Exploring Large Sets of Screening Data
-
Roberts, G.; Myatt, G. J.; Johnson, W. P.; Cross, K. P.; Blower, P. E., Jr. Lead Scope: Software for Exploring Large Sets of Screening Data J. Chem. Inf. Comput. Sci. 2000, 40, 1302-1314
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1302-1314
-
-
Roberts, G.1
Myatt, G.J.2
Johnson, W.P.3
Cross, K.P.4
Blower Jr., P.E.5
-
7
-
-
17044412055
-
Evaluating Real-Life High-Throughput Screening Data
-
Gribbon, P.; Lyons, R.; Laflin, P.; Bradley, J.; Chambers, C.; Williams, B. S.; Kighley, W.; Sewing, A. Evaluating Real-Life High-Throughput Screening Data J. Biomol. Screen 2005, 10, 99-107
-
(2005)
J. Biomol. Screen
, vol.10
, pp. 99-107
-
-
Gribbon, P.1
Lyons, R.2
Laflin, P.3
Bradley, J.4
Chambers, C.5
Williams, B.S.6
Kighley, W.7
Sewing, A.8
-
8
-
-
18344374398
-
Molecular property eXplorer: A novel approach to visualizing SAR using tree-maps and heatmaps
-
DOI 10.1021/ci0496954
-
Kibbey, C.; Calvet, A. Molecular Property eXplorer: A Novel Approach to Visualizing SAR Using Tree-maps and Heatmaps J. Chem. Inf. Model. 2005, 45, 523-532 (Pubitemid 40635360)
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.2
, pp. 523-532
-
-
Kibbey, C.1
Calvet, A.2
-
9
-
-
33745859416
-
Methods for mining HTS data
-
DOI 10.1016/j.drudis.2006.06.006, PII S1359644606002133
-
Harper, G.; Pickett, S. D. Methods for mining HTS data Drug Discovery Today 2006, 11, 694-699 (Pubitemid 44038624)
-
(2006)
Drug Discovery Today
, vol.11
, Issue.15-16
, pp. 694-699
-
-
Harper, G.1
Pickett, S.D.2
-
10
-
-
57549105281
-
Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
-
Böcker, A. Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints J. Chem. Inf. Model 2008, 48, 2097-2107
-
(2008)
J. Chem. Inf. Model
, vol.48
, pp. 2097-2107
-
-
Böcker, A.1
-
11
-
-
53549123322
-
Structure-Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure-Activity Relationship Indices
-
Wawer, M.; Peltason, L.; Weskamp, N.; Teckentrup, A.; Bajorath, J. Structure-Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure-Activity Relationship Indices J. Med. Chem. 2008, 51, 6075-6084
-
(2008)
J. Med. Chem.
, vol.51
, pp. 6075-6084
-
-
Wawer, M.1
Peltason, L.2
Weskamp, N.3
Teckentrup, A.4
Bajorath, J.5
-
12
-
-
77956021620
-
Similarity-Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules
-
Wawer, M.; Bajorath, J. Similarity-Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules J. Chem. Inf. Model. 2010, 50, 1395-1409
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1395-1409
-
-
Wawer, M.1
Bajorath, J.2
-
13
-
-
77952704258
-
Thousands of Chemical Starting Points for Antimalarial Lead Identification
-
Gamo, F.-J.; Sanz, L. M.; Vidal, J.; de Cozar, C.; Alvarez, E.; Lavandera, J.-L.; Vanserwall, D. E.; Green, D. V. S.; Kumar, V.; Hasan, S.; Brown, J. R.; Peishoff, C. S.; Cardon, L. R.; Garcia-Bustos, J. F. Thousands of Chemical Starting Points for Antimalarial Lead Identification Nature 2010, 465, 305-312
-
(2010)
Nature
, vol.465
, pp. 305-312
-
-
Gamo, F.-J.1
Sanz, L.M.2
Vidal, J.3
De Cozar, C.4
Alvarez, E.5
Lavandera, J.-L.6
Vanserwall, D.E.7
Green, D.V.S.8
Kumar, V.9
Hasan, S.10
Brown, J.R.11
Peishoff, C.S.12
Cardon, L.R.13
Garcia-Bustos, J.F.14
-
14
-
-
33846108633
-
BindingDB: A Web-Accessible Database of Experimentally Determined Protein-Ligand Binding Affinities
-
Liu, T.; Lin, Y.; Wen, X.; Jorissen, R. N.; Gilson, M. K. BindingDB: a Web-Accessible Database of Experimentally Determined Protein-Ligand Binding Affinities Nucleic Acids Res. 2007, 35, D198-D201
-
(2007)
Nucleic Acids Res.
, vol.35
-
-
Liu, T.1
Lin, Y.2
Wen, X.3
Jorissen, R.N.4
Gilson, M.K.5
-
15
-
-
79952653143
-
-
ChEMBL. (accessed July 1).
-
ChEMBL. http://www.ebi.ac.uk/chembl (accessed July 1, 2010).
-
(2010)
-
-
-
16
-
-
77952772341
-
Extended-Connectivity Fingerprints
-
Rogers, D.; Hahn, M. Extended-Connectivity Fingerprints J. Chem. Inf. Model. 2010, 50, 742-754
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 742-754
-
-
Rogers, D.1
Hahn, M.2
-
18
-
-
76749092270
-
The WEKA Data Mining Software: An Update
-
Hall, M.; Frank, E.; Holmes, G.; Pfahringer, B.; Reutemann, P.; Witten, I. H. The WEKA Data Mining Software: An Update SIGKDD Explorations 2009, 11, 10-18
-
(2009)
SIGKDD Explorations
, vol.11
, pp. 10-18
-
-
Hall, M.1
Frank, E.2
Holmes, G.3
Pfahringer, B.4
Reutemann, P.5
Witten, I.H.6
-
19
-
-
75749102958
-
SARANEA: A Freely Available Program to Mine Structure-Activity and Structure-Selectivity Relationship Information in Compound Data Sets
-
Lounkine, E.; Wawer, M.; Wassermann, A. M.; Bajorath, J. SARANEA: A Freely Available Program to Mine Structure-Activity and Structure-Selectivity Relationship Information in Compound Data Sets J. Chem. Inf. Model. 2010, 50, 68-78
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 68-78
-
-
Lounkine, E.1
Wawer, M.2
Wassermann, A.M.3
Bajorath, J.4
|