-
1
-
-
49749107567
-
ORIGAMI: mining representative orthogonal graph patterns
-
Al Hasan, M., Chaoji, V., Salem, S., Besson, J., and Zaki, M. J. (2007). ORIGAMI: mining representative orthogonal graph patterns. ICDM 2007. Seventh IEEE International Conference on Data Mining, Omaha, NE, 153-162.
-
(2007)
ICDM 2007. Seventh IEEE International Conference on Data Mining, Omaha, NE
, pp. 153-162
-
-
Al Hasan, M.1
Chaoji, V.2
Salem, S.3
Besson, J.4
Zaki, M.J.5
-
2
-
-
0029546874
-
Using linear algebra for intelligent information retrieval
-
Berry, M. W., Dumais, S. T., and O'Brien, G. W. (1995). Using linear algebra for intelligent information retrieval. SIAM Rev. 37, 573-595.
-
(1995)
SIAM Rev
, vol.37
, pp. 573-595
-
-
Berry, M.W.1
Dumais, S.T.2
O'Brien, G.W.3
-
3
-
-
24044517207
-
Frequent Subtree Mining - An Overview
-
Chi, Y., Muntz, R. R., Nijssen, S., and Kok, J. N. (2004). Frequent Subtree Mining - An Overview. Fundam. Inform. 66, 161-198.
-
(2004)
Fundam. Inform.
, vol.66
, pp. 161-198
-
-
Chi, Y.1
Muntz, R.R.2
Nijssen, S.3
Kok, J.N.4
-
4
-
-
33845620001
-
The ToxCast program for prioritizing toxicity testing of environmental chemicals
-
Dix, D. J., Houck, K. A., Martin, M. T., Richard, A. M., Setzer, R. W., and Kavlock, R. J. (2007). The ToxCast program for prioritizing toxicity testing of environmental chemicals. Toxicol. Sci. 95, 5-12.
-
(2007)
Toxicol. Sci.
, vol.95
, pp. 5-12
-
-
Dix, D.J.1
Houck, K.A.2
Martin, M.T.3
Richard, A.M.4
Setzer, R.W.5
Kavlock, R.J.6
-
5
-
-
0037864375
-
-
3rd Edn. Bristol: Network Theory Limited
-
Galassi, M., Davies, J., Theiler, J., Gough, B., Jungman, G., Alken, P., et al. (2009). GNU Scientific Library Reference Manual, 3rd Edn. Bristol: Network Theory Limited.
-
(2009)
GNU Scientific Library Reference Manual
-
-
Galassi, M.1
Davies, J.2
Theiler, J.3
Gough, B.4
Jungman, G.5
Alken, P.6
-
7
-
-
33746928751
-
Local lazy regression: making use of the neighborhood to improve Qsar predictions
-
Guha, R., Dutta, D., Jurs, P. C., and Chen, T. (2006). Local lazy regression: making use of the neighborhood to improve Qsar predictions. J. Chem. Inf. Model. 46, 1836-1847.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1836-1847
-
-
Guha, R.1
Dutta, D.2
Jurs, P.C.3
Chen, T.4
-
8
-
-
76749092270
-
The WEKA data mining software: an update
-
Hall, M., Frank, E., Holmes, G., Pfahringer, B., Reutemann, P., and Witten, I. H. (2009). The WEKA data mining software: an update. SIGKDD Explor. 11, 10-18.
-
(2009)
SIGKDD Explor
, vol.11
, pp. 10-18
-
-
Hall, M.1
Frank, E.2
Holmes, G.3
Pfahringer, B.4
Reutemann, P.5
Witten, I.H.6
-
9
-
-
70349910465
-
Benchmark data set for in silico prediction of Ames mutagenicity
-
Hansen, K., Mika, S., Schroeter, T., Sutter, A., ter Laak, A., Steger-Hartmann, T., et al. (2009). Benchmark data set for in silico prediction of Ames mutagenicity. J. Chem. Inf. Model. 49, 2077-2081.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2077-2081
-
-
Hansen, K.1
Mika, S.2
Schroeter, T.3
Sutter, A.4
Ter Laak, A.5
Steger-Hartmann, T.6
-
10
-
-
79957469242
-
Collaborative development of predictive toxicology applications
-
Hardy, B., Douglas, N., Helma, C., Rautenberg, M., Jeliazkova, N., Jeliazkov, V., et al. (2010). Collaborative development of predictive toxicology applications. J. Cheminform. 2, 7.
-
(2010)
J. Cheminform.
, vol.2
, pp. 7
-
-
Hardy, B.1
Douglas, N.2
Helma, C.3
Rautenberg, M.4
Jeliazkova, N.5
Jeliazkov, V.6
-
11
-
-
33746256602
-
Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity
-
Helma, C. (2006). Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity. Mol. Divers. 147-158.
-
(2006)
Mol. Divers.
, pp. 147-158
-
-
Helma, C.1
-
12
-
-
0036249270
-
Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings
-
Holliday, J. D., Hu, C., and Willett, P. (2002). Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings. Comb. Chem. High Throughput Screen. 5, 155-166.
-
(2002)
Comb. Chem. High Throughput Screen.
, vol.5
, pp. 155-166
-
-
Holliday, J.D.1
Hu, C.2
Willett, P.3
-
13
-
-
12244294770
-
SPIN: mining maximal frequent subgraphs from graph databases
-
KDD '04 (New York: ACM)
-
Huan, J., Wang, W., Prins, J., and Yang, J. (2004). "SPIN: mining maximal frequent subgraphs from graph databases," in Proceedings of the Tenth ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, KDD '04 (New York: ACM), 581-586.
-
(2004)
Proceedings of the Tenth ACM SIGKDD International Conference on Knowledge Discovery and Data Mining
, pp. 581-586
-
-
Huan, J.1
Wang, W.2
Prins, J.3
Yang, J.4
-
14
-
-
84863147203
-
Prediction of acute toxicity to fathead minnow by local model based QSAR and global QSAR approaches
-
In, Y., Lee, S. K., Kim, P. J., and No, K. T. (2012). Prediction of acute toxicity to fathead minnow by local model based QSAR and global QSAR approaches. Bull. Korean Chem. Soc. 33, 613-619.
-
(2012)
Bull. Korean Chem. Soc.
, vol.33
, pp. 613-619
-
-
In, Y.1
Lee, S.K.2
Kim, P.J.3
No, K.T.4
-
15
-
-
79959719819
-
AMBIT RESTful web services: an implementation of the OpenTox application programming interface
-
Jeliazkova, N., and Jeliazkov, V. (2011). AMBIT RESTful web services: an implementation of the OpenTox application programming interface. J. Cheminform. 3, 18.
-
(2011)
J. Cheminform.
, vol.3
, pp. 18
-
-
Jeliazkova, N.1
Jeliazkov, V.2
-
16
-
-
12144257810
-
Derivation and validation of toxicophores for mutagenicity prediction
-
Kazius, J., McGuire, R., and Bursi, R. (2005). Derivation and validation of toxicophores for mutagenicity prediction. J. Med. Chem. 48, 312-320.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 312-320
-
-
Kazius, J.1
McGuire, R.2
Bursi, R.3
-
17
-
-
53849084171
-
Prediction of chemical toxicity with local support vector regression and activity-specific kernels
-
Maunz, A., and Helma, C. (2008). Prediction of chemical toxicity with local support vector regression and activity-specific kernels. SAR QSAR Environ. Res. 19, 413-431.
-
(2008)
SAR QSAR Environ. Res.
, vol.19
, pp. 413-431
-
-
Maunz, A.1
Helma, C.2
-
18
-
-
78049375997
-
Latent structure pattern mining
-
Lecture Notes in Computer Science, eds J. Balcázar, F. Bonchi, A. Gionis, and M. Sebag (Berlin: Springer)
-
Maunz, A., Helma, C., Cramer, T., and Kramer, S. (2010). "Latent structure pattern mining," in: Machine Learning and Knowledge Discovery in Databases, Vol. 6322 of Lecture Notes in Computer Science, eds J. Balcázar, F. Bonchi, A. Gionis, and M. Sebag (Berlin: Springer) 353-368.
-
(2010)
Machine Learning and Knowledge Discovery in Databases
, vol.6322
, pp. 353-368
-
-
Maunz, A.1
Helma, C.2
Cramer, T.3
Kramer, S.4
-
19
-
-
79958784191
-
Efficient mining for structurally diverse subgraph patterns in large molecular databases
-
Maunz, A., Helma, C., and Kramer, S. (2011). Efficient mining for structurally diverse subgraph patterns in large molecular databases. Mach. Learn. 83, 193-218.
-
(2011)
Mach. Learn.
, vol.83
, pp. 193-218
-
-
Maunz, A.1
Helma, C.2
Kramer, S.3
-
20
-
-
80053512597
-
Open Babel: an open chemical toolbox
-
O'Boyle, N., Banck, M., James, C., Morley, C., Vandermeersch, T., and Hutchison, G. (2011). Open Babel: an open chemical toolbox. J. Cheminform. 3, 33.
-
(2011)
J. Cheminform.
, vol.3
, pp. 33
-
-
O'Boyle, N.1
Banck, M.2
James, C.3
Morley, C.4
Vandermeersch, T.5
Hutchison, G.6
-
21
-
-
27744484702
-
Principles for the Validation, for Regulatory Purposes, of (Quantitative) Structure-Activity Relationship Models
-
Organisation for Economic Co-operation and Development [OECD]
-
Organisation for Economic Co-operation and Development [OECD] (2004a). Principles for the Validation, for Regulatory Purposes, of (Quantitative) Structure-Activity Relationship Models. Available at: http://www.oecd.org/dataoecd/33/37/37849783.pdf.
-
(2004)
-
-
-
22
-
-
32644487931
-
Report from the Expert Group on (Quantitative) Structure-Activity Relationships [(q)sars] on the Principles for the Validation of (q)sars
-
Organisation for Economic Co-operation and Development [OECD], Technical Report OECD Environment Health and Safety Publications, Series on Testing and Assessment No. 49, OECD
-
Organisation for Economic Co-operation and Development [OECD] (2004b). Report from the Expert Group on (Quantitative) Structure-Activity Relationships [(q)sars] on the Principles for the Validation of (q)sars. Technical Report OECD Environment Health and Safety Publications, Series on Testing and Assessment No. 49, OECD.
-
(2004)
-
-
-
23
-
-
53849148292
-
An evaluation of the implementation of the cramer classification scheme in the toxtree software
-
Patlewicz, G., Jeliazkova, N., Safford, R., Worth, A., and Aleksiev, B. (2008). An evaluation of the implementation of the cramer classification scheme in the toxtree software. SAR QSAR Environ. Res. 19, 495-524.
-
(2008)
SAR QSAR Environ. Res.
, vol.19
, pp. 495-524
-
-
Patlewicz, G.1
Jeliazkova, N.2
Safford, R.3
Worth, A.4
Aleksiev, B.5
-
24
-
-
0036022963
-
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure database
-
Raymond, J., and Willett, P. (2002). Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure database. J. Comput. Aided Mol. Des. 16, 59-71.
-
(2002)
J. Comput. Aided Mol. Des.
, vol.16
, pp. 59-71
-
-
Raymond, J.1
Willett, P.2
-
25
-
-
84907095419
-
R: A Language and Environment for Statistical Computing
-
R Core Team, ISBN 3-900051-07-0
-
R Core Team. (2012). R: A Language and Environment for Statistical Computing. Vienna: R Foundation for Statistical Computing, ISBN 3-900051-07-0.
-
(2012)
Vienna: R Foundation for Statistical Computing
-
-
-
26
-
-
0030981036
-
Predicting modes of action from chemical structure: acute toxicity in the fathead minnow (Pimephales Promelas)
-
Russom, C. L., Bradbury, S. P., Broderius, S. J., Hammermeister, D. E., and Drummond, R. A. (1997). Predicting modes of action from chemical structure: acute toxicity in the fathead minnow (Pimephales Promelas). Environ. Toxicol. Chem. 16, 948-967.
-
(1997)
Environ. Toxicol. Chem.
, vol.16
, pp. 948-967
-
-
Russom, C.L.1
Bradbury, S.P.2
Broderius, S.J.3
Hammermeister, D.E.4
Drummond, R.A.5
-
27
-
-
79958834639
-
Effective feature construction by maximum common subgraph sampling
-
Schietgat, L., Costa, F., Ramon, J., and De Raedt, L. (2011). Effective feature construction by maximum common subgraph sampling. Mach. Learn. 83, 137-161.
-
(2011)
Mach. Learn.
, vol.83
, pp. 137-161
-
-
Schietgat, L.1
Costa, F.2
Ramon, J.3
De Raedt, L.4
-
28
-
-
84880685154
-
The predictive toxicology evaluation challenge
-
IJCAI'97 (San Francisco: Morgan Kaufmann Publishers Inc)
-
Srinivasan, A., King, R. D., Muggleton, S. H., and Sternberg, M. J. E. (1997). "The predictive toxicology evaluation challenge," in Proceedings of the 15th International Joint Conference on Artifical Intelligence - Volume 1, IJCAI'97 (San Francisco: Morgan Kaufmann Publishers Inc), 4-9.
-
(1997)
Proceedings of the 15th International Joint Conference on Artifical Intelligence
, vol.1
, pp. 4-9
-
-
Srinivasan, A.1
King, R.D.2
Muggleton, S.H.3
Sternberg, M.J.E.4
-
29
-
-
33745135773
-
Recent developments of the chemistry development kit (CDK) - an open-source Java Library for chemo- and bioinformatics
-
Steinbeck, C., Hoppe, C., Kuhn, S., Floris, M., Guha, R., and Willighagen, E. (2006). Recent developments of the chemistry development kit (CDK) - an open-source Java Library for chemo- and bioinformatics. Curr. Pharm. Des. 12, 2111-2120.
-
(2006)
Curr. Pharm. Des.
, vol.12
, pp. 2111-2120
-
-
Steinbeck, C.1
Hoppe, C.2
Kuhn, S.3
Floris, M.4
Guha, R.5
Willighagen, E.6
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