-
1
-
-
0000001223
-
On the analytic forms called trees with applications to the theory of chemical combinations
-
Cayley, A. On the Analytic Forms Called Trees with Applications to the Theory of Chemical Combinations Rep. Brit. Assoc. Adv. Sci. 1875, 45, 257-305
-
(1875)
Rep. Brit. Assoc. Adv. Sci.
, vol.45
, pp. 257-305
-
-
Cayley, A.1
-
2
-
-
0002627242
-
Computer generation of acyclic graphs based on local vertex invariants and topological indices. Derived canonical labeling and coding of trees and alkanes
-
Balaban, T. S.; Filip, P. A.; Ivanciuc, O. Computer Generation of Acyclic Graphs Based on Local Vertex Invariants and Topological Indices. Derived Canonical Labeling and Coding of Trees and Alkanes J. Math. Chem. 1992, 11, 79-105
-
(1992)
J. Math. Chem.
, vol.11
, pp. 79-105
-
-
Balaban, T.S.1
Filip, P.A.2
Ivanciuc, O.3
-
3
-
-
0027662752
-
Applications of degree distribution. 2. Construction and enumeration of isomers in the alkane series
-
Jackson, M. D.; Bieber, T. I. Applications of Degree Distribution. 2. Construction and Enumeration of Isomers in the Alkane Series J. Chem. Inf. Comput. Sci. 1993, 33, 701-708
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 701-708
-
-
Jackson, M.D.1
Bieber, T.I.2
-
4
-
-
33845557318
-
Computer enumeration and generation of trees and rooted trees
-
Knop, J. V.; Müeller, W. R.; Jeričevic, Z.; Trinajstic, N. Computer Enumeration and Generation of Trees and Rooted Trees J. Chem. Inf. Comput. Sci. 1981, 21, 91-99
-
(1981)
J. Chem. Inf. Comput. Sci.
, vol.21
, pp. 91-99
-
-
Knop, J.V.1
Müeller, W.R.2
Jeričevic, Z.3
Trinajstic, N.4
-
5
-
-
0000477781
-
Applications of artificial intelligence for chemical inference. XII. Exhaustive generation of cyclic and acyclic isomers
-
Masinter, L. M.; Sridharan, N. S.; Lederberg, J.; Smith, D. H. Applications of Artificial Intelligence for Chemical Inference. XII. Exhaustive Generation of Cyclic and Acyclic Isomers J. Am. Chem. Soc. 1974, 96, 7702-7714
-
(1974)
J. Am. Chem. Soc.
, vol.96
, pp. 7702-7714
-
-
Masinter, L.M.1
Sridharan, N.S.2
Lederberg, J.3
Smith, D.H.4
-
6
-
-
0004207060
-
-
Simon Schuster/Horwood: Chichester, U. K
-
Trinajstic, N.; Nicolic, S.; Knop, J. V.; Müller, W. R.; Szymanski, K. Computational Chemical Graph Theory: Characterization, Enumeration and Generation of Chemical Structures by Computer Methods; Simon Schuster/Horwood: Chichester, U. K., 1991.
-
(1991)
Computational Chemical Graph Theory: Characterization, Enumeration and Generation of Chemical Structures by Computer Methods
-
-
Trinajstic, N.1
Nicolic, S.2
Knop, J.V.3
Müller, W.R.4
Szymanski, K.5
-
7
-
-
0038173400
-
The signature molecular descriptor. 2. Enumerating molecules from their extended valence sequences
-
Faulon, J.-L.; Churchwell, C. J.; Visco, D. P., Jr. The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences J. Chem. Inf. Comput. Sci. 2003, 43, 721-734
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 721-734
-
-
Faulon, J.-L.1
Churchwell, C.J.2
Visco Jr., D.P.3
-
8
-
-
33751386067
-
Design of molecules from quantitative structure activity relationship models. 3. Role of higher order path counts: Path 3
-
Hall, L. H.; Dailey, R. S.; Kier, L. B. Design of Molecules from Quantitative Structure Activity Relationship Models. 3. Role of Higher Order Path Counts: Path 3 J. Chem. Inf. Comput. Sci. 1993, 33, 598-603
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 598-603
-
-
Hall, L.H.1
Dailey, R.S.2
Kier, L.B.3
-
9
-
-
24344484786
-
Frequent substructure-based approaches for classifying chemical compounds
-
Deshpande, M.; Kuramochi, M.; Wale, N.; Karypis, G. Frequent Substructure-Based Approaches for Classifying Chemical Compounds IEEE Trans. Knowl. Data Eng. 2005, 17, 1036-1050
-
(2005)
IEEE Trans. Knowl. Data Eng.
, vol.17
, pp. 1036-1050
-
-
Deshpande, M.1
Kuramochi, M.2
Wale, N.3
Karypis, G.4
-
10
-
-
34247194965
-
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 Million Stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
-
Fink, T.; Reymond, J. L. Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery J. Chem. Inf. Comput. Sci. 2007, 47, 342-353
-
(2007)
J. Chem. Inf. Comput. Sci.
, vol.47
, pp. 342-353
-
-
Fink, T.1
Reymond, J.L.2
-
11
-
-
34247250737
-
Chemical fragment spaces for de novo design
-
Mauser, H.; Stahl, M. Chemical Fragment Spaces for De Novo Design J. Chem. Inf. Comput. Sci. 2007, 47, 318-324
-
(2007)
J. Chem. Inf. Comput. Sci.
, vol.47
, pp. 318-324
-
-
Mauser, H.1
Stahl, M.2
-
12
-
-
84856997531
-
Inferring a chemical structure from a feature vector based on frequency of labeled paths and small fragments
-
Hong Kong, China, January 15-17
-
Akutsu, T.; Fukagawa, D. Inferring a Chemical Structure from a Feature Vector Based on Frequency of Labeled Paths and Small Fragments. In Series on Advances in Bioinformatics and Computational Biology, Proceedings of the Fifth Asia Pacific Bioinformatics Conference, Hong Kong, China, January 15-17, 2007
-
(2007)
Series on Advances in Bioinformatics and Computational Biology, Proceedings of the Fifth Asia Pacific Bioinformatics Conference
-
-
Akutsu, T.1
Fukagawa, D.2
-
13
-
-
77952748933
-
-
Imperial College Press: London
-
Sankoff, D.; Wang, L.; Chin, F., Eds.; Imperial College Press: London, 2007; pp 165 - 174.
-
(2007)
, pp. 165-174
-
-
Sankoff, D.1
Wang, L.2
Chin, F.3
-
14
-
-
26444572578
-
Learning to find graph pre-images
-
Bak r, G. H.; Zien, A.; Tsuda, K. Learning to Find Graph Pre-Images Lect. Notes Comput.Sci 2004, 3175, 253-261
-
(2004)
Lect. Notes Comput.Sci
, vol.3175
, pp. 253-261
-
-
Bakr, G.H.1
Zien, A.2
Tsuda, K.3
-
15
-
-
23844458045
-
Graph kernels for molecular structure activity relationship analysis with support vector machines
-
Mahé, P.; Ueda, N.; Akutsu, T.; Perret, J. L.; Vert, J. P. Graph Kernels for Molecular Structure Activity Relationship Analysis with Support Vector Machines J. Chem. Inf. Model. 2005, 45, 939-951
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 939-951
-
-
Mahé, P.1
Ueda, N.2
Akutsu, T.3
Perret, J.L.4
Vert, J.P.5
-
16
-
-
1942516986
-
Marginalized kernels between labeled graphs
-
Washington, DC, August 21-24
-
Kashima, H.; Tsuda, K.; Inokuchi, A. Marginalized Kernels between Labeled Graphs. Proceedings of 20th International Conference on Machine Learning, Washington, DC, August 21-24, 2003
-
(2003)
Proceedings of 20th International Conference on Machine Learning
-
-
Kashima, H.1
Tsuda, K.2
Inokuchi, A.3
-
17
-
-
77952785760
-
-
The AAAI Press: Menlo Park, CA
-
Fawcett, T.; Mishra, N., Eds.; The AAAI Press: Menlo Park, CA, 2003; pp 321 - 328.
-
(2003)
, pp. 321-328
-
-
Fawcett, T.1
Mishra, N.2
-
18
-
-
26444551152
-
Inferring a graph from path frequency
-
Akutsu, T.; Fukagawa, D. Inferring a Graph from Path Frequency Lect. Notes Comput. Sci. 2005, 3537, 371-382
-
(2005)
Lect. Notes Comput. Sci.
, vol.3537
, pp. 371-382
-
-
Akutsu, T.1
Fukagawa, D.2
-
19
-
-
49449088895
-
Enumerating treelike chemical graphs with given path frequency
-
Fujiwara, H.; Wang, J.; Zhao, L.; Nagamochi, H.; Akutsu, T. Enumerating Treelike Chemical Graphs with Given Path Frequency J. Chem. Inf. Model. 2008, 48, 1345-1357
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1345-1357
-
-
Fujiwara, H.1
Wang, J.2
Zhao, L.3
Nagamochi, H.4
Akutsu, T.5
-
20
-
-
33645479546
-
-
Technical Report NII-2003-005E, National Institute of Informatics: Tokyo, Japan
-
Nakano, S.; Uno, T. Efficient Generation of Rooted Trees; Technical Report NII-2003-005E, National Institute of Informatics: Tokyo, Japan, 2003.
-
(2003)
Efficient Generation of Rooted Trees
-
-
Nakano, S.1
Uno, T.2
-
22
-
-
0000672441
-
Design of molecules from quantitative structure-activity relationship models. 1. Information transfer between path and vertex degree counts
-
Kier, L. B.; Hall, L. H.; Frazer, J. W. Design of Molecules from Quantitative Structure-Activity Relationship Models. 1. Information Transfer between Path and Vertex Degree Counts J. Chem. Inf. Comput. Sci. 1993, 33, 143-147
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 143-147
-
-
Kier, L.B.1
Hall, L.H.2
Frazer, J.W.3
-
23
-
-
0013490610
-
Inverse problem in QSAR/QSPR studies for the case of topological indices characterizing molecular shape (Kier Indices)
-
Skvortsova, M. I.; Baskin, I. I.; Slovokhotova, O. L.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR/QSPR Studies for the Case of Topological Indices Characterizing Molecular Shape (Kier Indices) J. Chem. Inf. Comput. Sci. 1993, 33, 630-634
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 630-634
-
-
Skvortsova, M.I.1
Baskin, I.I.2
Slovokhotova, O.L.3
Palyulin, V.A.4
Zefirov, N.S.5
-
24
-
-
0842332242
-
The signature molecular descriptor: 3. Inverse-quantitative structure-activity relationship of ICAM-1 inhibitory peptides
-
Churchwell, C. J.; Rintoul, M. D.; Martin, S.; Visco, D. P., Jr.; Kotu, A.; Larson, R. S.; Sillerud, L. O.; Brown, D. C.; Faulon, J.-L. The Signature Molecular Descriptor: 3. Inverse-Quantitative Structure-Activity Relationship of ICAM-1 Inhibitory Peptides J. Mol. Graphics Model. 2004, 22, 263-273
-
(2004)
J. Mol. Graphics Model.
, vol.22
, pp. 263-273
-
-
Churchwell, C.J.1
Rintoul, M.D.2
Martin, S.3
Visco Jr., D.P.4
Kotu, A.5
Larson, R.S.6
Sillerud, L.O.7
Brown, D.C.8
Faulon, J.-L.9
-
25
-
-
33646261848
-
Designing novel polymers with targeted properties using the signature molecular descriptor
-
Brown, W. M.; Martin, S.; Rintoul, M. D.; Faulon, J.-L. Designing Novel Polymers with Targeted Properties Using the Signature Molecular Descriptor J. Chem. Inf. Model. 2006, 46, 826-835
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 826-835
-
-
Brown, W.M.1
Martin, S.2
Rintoul, M.D.3
Faulon, J.-L.4
-
26
-
-
60649083386
-
A detachment algorithm for inferring a graph from path frequency
-
Nagamochi, H. A Detachment Algorithm for Inferring a Graph from Path Frequency Algorithmica 2009, 53, 207-224
-
(2009)
Algorithmica
, vol.53
, pp. 207-224
-
-
Nagamochi, H.1
-
27
-
-
67651237077
-
Improved algorithms for enumerating tree like chemical graphs with given path frequency
-
Ishida, Y.; Zhao, L.; Nagamochi, H.; Akutsu, T. Improved Algorithms for Enumerating Tree Like Chemical Graphs with Given Path Frequency Genome Inf. Ser. 2008, 21, 53-64
-
(2008)
Genome Inf. Ser.
, vol.21
, pp. 53-64
-
-
Ishida, Y.1
Zhao, L.2
Nagamochi, H.3
Akutsu, T.4
-
28
-
-
49449109559
-
Chemical trees enumeration algorithms. 4OR
-
Aringhieri, R.; Hansen, P.; Malucelli, F. Chemical Trees Enumeration Algorithms. 4OR Quart. J. Oper. Res. 2003, 1, 67-83
-
(2003)
Quart. J. Oper. Res.
, vol.1
, pp. 67-83
-
-
Aringhieri, R.1
Hansen, P.2
Malucelli, F.3
-
29
-
-
84942401057
-
Sur les assemblages de lignes
-
Jordan, C. Sur Les Assemblages De Lignes J. Reine Angew. Math. 1869, 70, 185-190
-
(1869)
J. Reine Angew. Math.
, vol.70
, pp. 185-190
-
-
Jordan, C.1
-
30
-
-
35448939562
-
An efficient algorithm for generating colored outerplanar graphs
-
Wang, J.; Zhao, L.; Nagamochi, H.; Akutsu, T. An Efficient Algorithm for Generating Colored Outerplanar Graphs Lect. Notes Comput. Sci. 2007, 4484, 573-583
-
(2007)
Lect. Notes Comput. Sci.
, vol.4484
, pp. 573-583
-
-
Wang, J.1
Zhao, L.2
Nagamochi, H.3
Akutsu, T.4
-
31
-
-
35248878598
-
Algorithm for advanced canonical coding of planar chemical structures that considers stereochemical and symmetric information
-
Shungo, K.; Iwata, S.; Uno, T.; Koshino, H.; Satoh, H. Algorithm for Advanced Canonical Coding of Planar Chemical Structures that Considers Stereochemical and Symmetric Information J. Chem. Inf. Model. 2007, 47, 1734-1746
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1734-1746
-
-
Shungo, K.1
Iwata, S.2
Uno, T.3
Koshino, H.4
Satoh, H.5
|