-
1
-
-
77952825581
-
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking
-
Ballester, P.J., Mitchell, J.B.O.: A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking. Bioinformatics 26(9), 1169–1175 (2010)
-
(2010)
Bioinformatics
, vol.26
, Issue.9
, pp. 1169-1175
-
-
Ballester, P.J.1
Mitchell, J.B.O.2
-
2
-
-
70349610382
-
-
Ph.D. thesis, Computer Science, Ludwig-Maximilians-University Munich
-
Borgwardt, K.: Graph Kernels. Ph.D. thesis, Computer Science, Ludwig-Maximilians-University Munich (2007)
-
(2007)
Graph Kernels
-
-
Borgwardt, K.1
-
3
-
-
33745771638
-
Protein function prediction via graph kernels
-
Borgwardt, K., Ong, C., Schonauer, S., Vishwanathan, S., Smola, A., Kriegel, H.: Protein function prediction via graph kernels. Bioinformatics 21(S1), i47–i56 (2005)
-
(2005)
Bioinformatics
, vol.21
, Issue.1
, pp. i47-i56
-
-
Borgwardt, K.1
Ong, C.2
Schonauer, S.3
Vishwanathan, S.4
Smola, A.5
Kriegel, H.6
-
4
-
-
84892318649
-
-
Springer, Heidelberg
-
de Berg, M., Cheong, O., Kreveld, M., Overmars, M.: Computational Geometry: Algorithms and Applications. Springer, Heidelberg (2000)
-
(2000)
Computational Geometry: Algorithms and Applications
-
-
De Berg, M.1
Cheong, O.2
Kreveld, M.3
Overmars, M.4
-
5
-
-
34548580482
-
Classification of small molecules by two-and three-dimensional decomposition kernels
-
Ceroni, A., Costa, F., Frasconi, P.: Classification of small molecules by two-and three-dimensional decomposition kernels. Bioinformatics 23(16), 2038–2045 (2007)
-
(2007)
Bioinformatics
, vol.23
, Issue.16
, pp. 2038-2045
-
-
Ceroni, A.1
Costa, F.2
Frasconi, P.3
-
9
-
-
29644438050
-
Statistical comparisons of classifiers over multiple data sets
-
Demsar, J.: Statistical comparisons of classifiers over multiple data sets. J. Mach. Learn. Res. 7, 1–30 (2006)
-
(2006)
J. Mach. Learn. Res
, vol.7
, pp. 1-30
-
-
Demsar, J.1
-
10
-
-
9644283060
-
Predicting enzyme class from protein structure without alignments
-
Dobson, P.D., Doig, A.J.: Predicting enzyme class from protein structure without alignments. J. Mol. Biol. 345, 187–199 (2005)
-
(2005)
J. Mol. Biol
, vol.345
, pp. 187-199
-
-
Dobson, P.D.1
Doig, A.J.2
-
11
-
-
84945709355
-
An algorithm for finding best matches in logarithmic expected time
-
Friedman, J.H., Bentley, J.L., Finkel, R.A.: An algorithm for finding best matches in logarithmic expected time. ACM Trans. Math. Softw. 98, 209–226 (1977)
-
(1977)
ACM Trans. Math. Softw
, vol.98
, pp. 209-226
-
-
Friedman, J.H.1
Bentley, J.L.2
Finkel, R.A.3
-
12
-
-
78649487672
-
Graph kernels for chemical compounds using topological and three-dimensional local atom pair environments
-
Hinselmann, G., Fechner, N., Jahn, A., Eckert, M., Zell, A.: Graph kernels for chemical compounds using topological and three-dimensional local atom pair environments. Neurocomputing 74, 219–229 (2010)
-
(2010)
Neurocomputing
, vol.74
, pp. 219-229
-
-
Hinselmann, G.1
Fechner, N.2
Jahn, A.3
Eckert, M.4
Zell, A.5
-
13
-
-
77952305592
-
Large-scale prediction of protein-protein interactions from structures
-
Hue, M., Riffle, M., Vert, J.-P., Stafford Noble, W.: Large-scale prediction of protein-protein interactions from structures. BMC Bioinform. 11(144), 1–9 (2010)
-
(2010)
BMC Bioinform
, vol.11
, Issue.144
, pp. 1-9
-
-
Hue, M.1
Riffle, M.2
Vert, J.-P.3
Stafford Noble, W.4
-
15
-
-
0030044168
-
Structure-activity relationships derived by machine learning: The use of atoms and their bond connectivities to predict mutagenicity by inductive logic programming
-
King, R.D., Muggleton, S., Srinivasan, A., Sternberg, M.J.E.: Structure-activity relationships derived by machine learning: the use of atoms and their bond connectivities to predict mutagenicity by inductive logic programming. Proc. Natl. Acad. Sci. 93, 438–442 (1996)
-
(1996)
Proc. Natl. Acad. Sci
, vol.93
, pp. 438-442
-
-
King, R.D.1
Muggleton, S.2
Srinivasan, A.3
Sternberg, M.J.E.4
-
17
-
-
0017631930
-
Worst-case analysis for region and partial region searches in multidimensional binary search trees and balanced quad trees
-
Lee, D.T., Wong, C.K.: Worst-case analysis for region and partial region searches in multidimensional binary search trees and balanced quad trees. Acta Informatica 9, 23–29 (1977)
-
(1977)
Acta Informatica
, vol.9
, pp. 23-29
-
-
Lee, D.T.1
Wong, C.K.2
-
20
-
-
34249855107
-
A structural alignment kernel for protein structures
-
Qiu, J., Hue, M., Ben-Hur, A., Vert, J.-P., Stafford Noble, W.: A structural alignment kernel for protein structures. Bioinformatics 23(9), 1090–1098 (2007)
-
(2007)
Bioinformatics
, vol.23
, Issue.9
, pp. 1090-1098
-
-
Qiu, J.1
Hue, M.2
Ben-Hur, A.3
Vert, J.-P.4
Stafford Noble, W.5
-
22
-
-
70350627224
-
Comparing graph-based representations of protein for mining purposes
-
Saidi, R., Maddouri, M., Nguifo, E.M.: Comparing graph-based representations of protein for mining purposes. In: Proceedings of the KDD-09 Workshop on Statistical and Relational Learning in Bioinformatics, pp. 35–38 (2009)
-
(2009)
Proceedings of the KDD-09 Workshop on Statistical and Relational Learning in Bioinformatics
, pp. 35-38
-
-
Saidi, R.1
Maddouri, M.2
Nguifo, E.M.3
-
23
-
-
0027136282
-
Comparative protein modelling by satisfaction of spatial restraints
-
Sali, A., Blundell, T.L.: Comparative protein modelling by satisfaction of spatial restraints. J. Mol. Biol. 234, 779–815 (1993)
-
(1993)
J. Mol. Biol
, vol.234
, pp. 779-815
-
-
Sali, A.1
Blundell, T.L.2
-
24
-
-
77349119213
-
Predicting gene function using hierarchical multi-label decision tree ensembles
-
Schietgat, L., Vens, C., Struyf, J., Blockeel, H., Kocev, D., Dˇzeroski, S.: Predicting gene function using hierarchical multi-label decision tree ensembles. BMC Bioinform. 11(2), 1–14 (2010)
-
(2010)
BMC Bioinform
, vol.11
, Issue.2
, pp. 1-14
-
-
Schietgat, L.1
Vens, C.2
Struyf, J.3
Blockeel, H.4
Kocev, D.5
Dˇzeroski, S.6
-
25
-
-
84894790457
-
A polynomial-time maximum common subgraph algorithm for outerplanar graphs and its application to chemoinformatics
-
Schietgat, L., Ramon, J., Bruynooghe, M.: A polynomial-time maximum common subgraph algorithm for outerplanar graphs and its application to chemoinformatics. Ann. Math. Artif. Intell. 69, 343–376 (2013)
-
(2013)
Ann. Math. Artif. Intell
, vol.69
, pp. 343-376
-
-
Schietgat, L.1
Ramon, J.2
Bruynooghe, M.3
-
26
-
-
77957984823
-
Fast subtree kernels on graphs
-
In: Bengio, Y., Schuurmans, D., Lafferty, J., Williams, C.K.I., Culotta, A. (eds.), Curran, USA
-
Shervashidze, N., Borgwardt, K.: Fast subtree kernels on graphs. In: Bengio, Y., Schuurmans, D., Lafferty, J., Williams, C.K.I., Culotta, A. (eds.) Advances in Neural Information Processing Systems, vol. 22, pp. 1660–1668. Curran, USA (2009)
-
(2009)
Advances in Neural Information Processing Systems
, vol.22
, pp. 1660-1668
-
-
Shervashidze, N.1
Borgwardt, K.2
-
27
-
-
33748278905
-
Quantitative pharmacophore models with inductive logic programming
-
Srinivasan, A., Page, D., Camacho, R., King, R.D.: Quantitative pharmacophore models with inductive logic programming. Mach. Learn. 64, 65–90 (2006)
-
(2006)
Mach. Learn
, vol.64
, pp. 65-90
-
-
Srinivasan, A.1
Page, D.2
Camacho, R.3
King, R.D.4
-
28
-
-
0037695279
-
-
World Scientific, Singapore
-
Suykens, J., Van Gestel, T., De Brabanter, J., De Moor, B., Vandewalle, J.: Least Squares Support Vector Machines. World Scientific, Singapore (2005)
-
(2005)
Least Squares Support Vector Machines
-
-
Suykens, J.1
Van Gestel, T.2
De Brabanter, J.3
De Moor, B.4
Vandewalle, J.5
-
29
-
-
20444422149
-
The PDBbind database: Methodologies and updates
-
Wang, R., et al.: The PDBbind database: methodologies and updates. J. Med. Chem. 48, 4111–4119 (2005)
-
(2005)
J. Med. Chem
, vol.48
, pp. 4111-4119
-
-
Wang, R.1
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