-
2
-
-
5344244908
-
Chemical similarity searching
-
Willett, P.; Barnard, J.; Downs, G. 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.2
Downs, G.3
-
4
-
-
0020752197
-
A distance measure between attributed relational graphs for pattern recognition
-
Sanfeliu, A.; Fu, K.S. A Distance Measure between Attributed Relational Graphs for Pattern Recognition. IEEE Trans. Syst. Man, Cybern. 1983, 13, 353-362.
-
(1983)
IEEE Trans. Syst. Man, Cybern.
, vol.13
, pp. 353-362
-
-
Sanfeliu, A.1
Fu, K.S.2
-
5
-
-
0032024433
-
A graph distance metric based on the maximal common subgraph
-
Bunke, H.; Shearer, K. A Graph Distance Metric Based on the Maximal Common Subgraph. Pattern Recogn. Lett. 1998, 19, 255-259.
-
(1998)
Pattern Recogn. Lett.
, vol.19
, pp. 255-259
-
-
Bunke, H.1
Shearer, K.2
-
6
-
-
0000045073
-
A metric for graphs
-
Balaz, V.; Jaroslav, K.; Kvasnicka, V.; Milan, S. A Metric for Graphs. Casopis Pest. Mater. 1986, 111,431-433, 435.
-
(1986)
Casopis Pest. Mater.
, vol.111
, pp. 431-433
-
-
Balaz, V.1
Jaroslav, K.2
Kvasnicka, V.3
Milan, S.4
-
7
-
-
0003475132
-
Unique mathematical features of the substructure metric approach to quantitative molecular similarity analysis
-
King, R.B., Rouvray, D.H., Eds.; Elsevier Science Publishers
-
Johnson, M.; Naim, M.; Nicholson, V.; Tsai, C. Unique Mathematical Features of the Substructure Metric Approach to Quantitative Molecular Similarity Analysis. In Graph Theory and Topology in Chemistry; King, R.B., Rouvray, D.H., Eds.; Elsevier Science Publishers: 1987; pp 219-225.
-
(1987)
Graph Theory and Topology in Chemistry
, pp. 219-225
-
-
Johnson, M.1
Naim, M.2
Nicholson, V.3
Tsai, C.4
-
8
-
-
0011426272
-
An algorithm for finding the intersection of molecular structures
-
Bersohn, M. An Algorithm for Finding the Intersection of Molecular Structures. J. Chem. Soc. Perk. Trans. 1 1982, 1, 631-637.
-
(1982)
J. Chem. Soc. Perk. Trans. 1
, vol.1
, pp. 631-637
-
-
Bersohn, M.1
-
9
-
-
0000253451
-
Molecular structure comparison program for the identification of maximal common substructures
-
Cone, M.; Venkataraghavan, R.; McLafferty, F. Molecular Structure Comparison Program for the Identification of Maximal Common Substructures. J. Am. Chem. Soc. 1977, 99, 7668-7671.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 7668-7671
-
-
Cone, M.1
Venkataraghavan, R.2
McLafferty, F.3
-
10
-
-
84996033884
-
Recognition of largest common structural fragment among a variety of chemical structures
-
Takahashi, Y.; Satoh, Y.; Sasaki, S. Recognition of Largest Common Structural Fragment Among a Variety of Chemical Structures. Anal. Sci. 1987, 3, 23-28.
-
(1987)
Anal. Sci.
, vol.3
, pp. 23-28
-
-
Takahashi, Y.1
Satoh, Y.2
Sasaki, S.3
-
11
-
-
0036448558
-
RASCAL: Calculation of graph similarity using maximum common edge subgraphs
-
submitted for publication
-
Raymond, J.; Gardiner, E.; Willett, P. RASCAL: Calculation of Graph Similarity Using Maximum Common Edge Subgraphs. Comput. J. submitted for publication.
-
Comput. J.
-
-
Raymond, J.1
Gardiner, E.2
Willett, P.3
-
12
-
-
0004116427
-
-
Ph.D. Thesis, Department of Numerical Analysis and Computing Science, Royal Institute of Technology: Stockholm, Sweden
-
Kann, V. On the Approximability of NP-Complete Optimization Problems; Ph.D. Thesis, Department of Numerical Analysis and Computing Science, Royal Institute of Technology: Stockholm, Sweden, 1992.
-
(1992)
On the Approximability of NP-Complete Optimization Problems
-
-
Kann, V.1
-
13
-
-
0004036180
-
-
Ph.D. Thesis, Department of Information Studies, University of Sheffield: Sheffield, U.K.
-
Brown, R.D. A Hyperstructure Model for Chemical Structure Handling; Ph.D. Thesis, Department of Information Studies, University of Sheffield: Sheffield, U.K., 1993.
-
(1993)
A Hyperstructure Model for Chemical Structure Handling
-
-
Brown, R.D.1
-
14
-
-
51249191195
-
A note on the derivation of maximal common subgraphs of two directed or undirected graphs
-
Levi, G. A Note on the Derivation of Maximal Common Subgraphs of Two Directed or Undirected Graphs. Calcolo 1972, 9, 341-352.
-
(1972)
Calcolo
, vol.9
, pp. 341-352
-
-
Levi, G.1
-
15
-
-
3142669879
-
Subgraph isomorphism, matching relational structures and maximal cliques
-
Barrow, H.; Burstall, R. Subgraph Isomorphism, Matching Relational Structures and Maximal Cliques. Inf. Proc. Lett. 1976, 4, 83-84.
-
(1976)
Inf. Proc. Lett.
, vol.4
, pp. 83-84
-
-
Barrow, H.1
Burstall, R.2
-
16
-
-
0002572628
-
Reduction of the problem of isomorphism and isomorphic entrance to the task of finding the nondensity of a graph
-
in Russian. Novosibirsk
-
Vizing, V.G. Reduction of the Problem of Isomorphism and Isomorphic Entrance to the Task of Finding the Nondensity of a Graph (in Russian). In Third All-Union Conference on Problems of Theoretical Cybernetics; Novosibirsk, 1974; p 124.
-
(1974)
Third All-Union Conference on Problems of Theoretical Cybernetics
, pp. 124
-
-
Vizing, V.G.1
-
17
-
-
0033220897
-
Matching hierarchical structures using association graphs
-
Pelillo, M.; Siddiqi, K.; Zucker, S.W. Matching Hierarchical Structures Using Association Graphs. IEEE Trans. Pattern Anal. Mach. Intell. 1999, 21, 1105-1120.
-
(1999)
IEEE Trans. Pattern Anal. Mach. Intell.
, vol.21
, pp. 1105-1120
-
-
Pelillo, M.1
Siddiqi, K.2
Zucker, S.W.3
-
18
-
-
0011960230
-
On the solution of a problem on the search for the best intersection of graphs on the basis of an analysis of the projections of the subgraphs of the modular product
-
in russian
-
Bessonov, Y.E. On the Solution of a Problem on the Search for the Best Intersection of Graphs on the Basis of an Analysis of the Projections of the Subgraphs of the Modular Product (in Russian). Vychisl. Sistemy 1985, 3-22, 121.
-
(1985)
Vychisl. Sistemy
, vol.3-22
, pp. 121
-
-
Bessonov, Y.E.1
-
19
-
-
0011518869
-
Determination of common parts in families of graphs
-
in Russian. Akad. Nauk SSSR Sibirsk, Otdel.: Vychisl. Tsentr
-
Skorobogatov, V.A. Determination of Common Parts in Families of Graphs (in Russian). In Applied Problems on Graphs and Networks; Akad. Nauk SSSR Sibirsk, Otdel.: Vychisl. Tsentr, 1981; pp 117-132.
-
(1981)
Applied Problems on Graphs and Networks
, pp. 117-132
-
-
Skorobogatov, V.A.1
-
20
-
-
4243391987
-
Determination of the intersections of geometric graphs by means of the operation of the modular product
-
in Russian
-
Bessonov, Y.E. Determination of the Intersections of Geometric Graphs by Means of the Operation of the Modular Product (in Russian). Vychisl. Sistemy 1987, 43-48, 114.
-
(1987)
Vychisl. Sistemy
, vol.43-48
, pp. 114
-
-
Bessonov, Y.E.1
-
21
-
-
0011466885
-
Analysis of structural characteristics of chemical compounds in a large computer-based file. Part III - Statistical association of fragment incidence
-
Adamson, G.; Lambourne, D.; Lynch, M. Analysis of Structural Characteristics of Chemical Compounds in a Large Computer-based File. Part III. Statistical Association of Fragment Incidence. J. Chem. Soc., Perkin Trans. 1 1972, 2428-2433.
-
(1972)
J. Chem. Soc., Perkin Trans.
, vol.1
, pp. 2428-2433
-
-
Adamson, G.1
Lambourne, D.2
Lynch, M.3
-
22
-
-
0001270387
-
Congruent graphs and the connectivity of graphs
-
Whitney, H. Congruent Graphs and the Connectivity of Graphs. Am. J. Math. 1932, 54, 150-168.
-
(1932)
Am. J. Math.
, vol.54
, pp. 150-168
-
-
Whitney, H.1
-
23
-
-
0001231350
-
A subgraph isomorphism theorem for molecular graphs
-
King, R.B., Rouvray, D.H., Eds.; Elsevier
-
Nicholson, V.; Tsai, C.; Johnson, M.; Nalm, M. A Subgraph Isomorphism Theorem for Molecular Graphs. In Graph Theory and Topology in Chemistry; King, R.B., Rouvray, D.H., Eds.; Elsevier: 1987; pp 226-230.
-
(1987)
Graph Theory and Topology in Chemistry
, pp. 226-230
-
-
Nicholson, V.1
Tsai, C.2
Johnson, M.3
Nalm, M.4
-
26
-
-
0002733254
-
An efficient algorithm for similarity analysis of molecules
-
Durand, P.; Pasari, R.; Baker, J.; Tsai, C. An Efficient Algorithm for Similarity Analysis of Molecules. Internet J. Chem. 1999, 2, 1-12.
-
(1999)
Internet J. Chem.
, vol.2
, pp. 1-12
-
-
Durand, P.1
Pasari, R.2
Baker, J.3
Tsai, C.4
-
27
-
-
0011513660
-
Unifying graph matching problems with a practical solution
-
Durban, South Africa
-
Chen, C.K.; Yurt, D.Y. Unifying Graph Matching Problems with a Practical Solution. In International Conference on Systems, Signals, Control, Computer; Durban, South Africa, 1998.
-
(1998)
International Conference on Systems, Signals, Control, Computer
-
-
Chen, C.K.1
Yurt, D.Y.2
-
28
-
-
0028317796
-
Matching two-dimensional chemical graphs using genetic algorithms
-
Brown, R.D.; Jones, G.; Willett, P.; Glen, R. Matching Two-Dimensional Chemical Graphs Using Genetic Algorithms. J. Chem. Inf. Comput. Sci. 1994, 34, 63-70.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 63-70
-
-
Brown, R.D.1
Jones, G.2
Willett, P.3
Glen, R.4
-
29
-
-
0001180389
-
Ring perception using breadth-first search
-
Figueras, J. Ring Perception Using Breadth-First Search. J. Chem. Inf. Comput. Sci. 1996, 36, 986-991.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 986-991
-
-
Figueras, J.1
-
30
-
-
0028253022
-
Automatic extraction of ring substructures from a chemical structure
-
Takahashi, Y. Automatic Extraction of Ring Substructures from a Chemical Structure. J. Chem. Inf. Comput. Sci. 1994, 34, 167-170.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 167-170
-
-
Takahashi, Y.1
-
31
-
-
0033169444
-
A self-stabilizing algorithm for detecting fundamental cycles in a graph
-
Chaudhuri, P. A Self-Stabilizing Algorithm for Detecting Fundamental Cycles in a Graph. J. Comput. System Sci. 1999, 59, 84-93.
-
(1999)
J. Comput. System Sci.
, vol.59
, pp. 84-93
-
-
Chaudhuri, P.1
-
32
-
-
0001525691
-
A new algorithm for exhaustive ring perception in a molecular graph
-
Hanser, T.; Janffret, P.; Kaufman, G. A New Algorithm for Exhaustive Ring Perception in a Molecular Graph. J. Chem. Inf. Comput. Sci. 1996, 36, 1146-1152.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 1146-1152
-
-
Hanser, T.1
Janffret, P.2
Kaufman, G.3
-
33
-
-
0011418634
-
An efficient cycle vector space algorithm for listing all cycles of a planar graph
-
Syslo, M. An Efficient Cycle Vector Space Algorithm for Listing All Cycles of a Planar Graph. SIAM J. Comput. 1981, 10, 797-808.
-
(1981)
SIAM J. Comput.
, vol.10
, pp. 797-808
-
-
Syslo, M.1
-
34
-
-
0000445027
-
Finding and counting given length cycles
-
Alon, N.; Yuster, R.; Zwick, U. Finding and Counting Given Length Cycles. Algorithmica 1997, 17, 209-223.
-
(1997)
Algorithmica
, vol.17
, pp. 209-223
-
-
Alon, N.1
Yuster, R.2
Zwick, U.3
-
35
-
-
0011434039
-
Finding cycles of a given length
-
Burnaby, B.C., Ed.; North-Holland
-
Richards, D. Finding Cycles of a Given Length. In Cycles in Graphs; Burnaby, B.C., Ed.; North-Holland, 1982; pp 249-255.
-
(1982)
Cycles in Graphs
, pp. 249-255
-
-
Richards, D.1
-
36
-
-
0019008869
-
Petri net approach to enumerate all simple paths in a graph
-
Kahn, A.; Singh, H. Petri Net Approach to Enumerate All Simple Paths in a Graph. Electron. Lett. 1980, 16, 291-292.
-
(1980)
Electron. Lett.
, vol.16
, pp. 291-292
-
-
Kahn, A.1
Singh, H.2
-
37
-
-
0018683698
-
An algorithm for enumerating all simple paths in a communication network
-
Misra, R. An Algorithm for Enumerating All Simple Paths in a Communication Network. Microelectron. Reliab. 1979, 19, 363-366.
-
(1979)
Microelectron. Reliab.
, vol.19
, pp. 363-366
-
-
Misra, R.1
-
38
-
-
0028483818
-
Fast enumeration of every path in a reliability graph using subgraphs
-
Aziz, M.; Sobham, M.; Samad, M. Fast Enumeration of Every Path in a Reliability Graph Using Subgraphs. Microelectron. Reliab. 1994, 34, 1395-1396.
-
(1994)
Microelectron. Reliab.
, vol.34
, pp. 1395-1396
-
-
Aziz, M.1
Sobham, M.2
Samad, M.3
-
39
-
-
0016410297
-
Approach to enumerating elementary paths and cutsets by Gaussian elimination method
-
Aihara, K. Approach to Enumerating Elementary Paths and Cutsets by Gaussian Elimination Method. Electron. Commun. Jpn. 1975, 58, 1-10.
-
(1975)
Electron. Commun. Jpn.
, vol.58
, pp. 1-10
-
-
Aihara, K.1
-
40
-
-
0015957151
-
Generation of simple paths of graph by decomposition
-
Cahit, I.; Cahit, R. Generation of Simple Paths of Graph by Decomposition. Electron. Lett. 1974, 10, 13-14.
-
(1974)
Electron. Lett.
, vol.10
, pp. 13-14
-
-
Cahit, I.1
Cahit, R.2
-
41
-
-
0016870630
-
An algorithm for subgraph isomorphism
-
Ullmann, J.R. An Algorithm for Subgraph Isomorphism. J. ACM 1976, 23, 31-42.
-
(1976)
J. ACM
, vol.23
, pp. 31-42
-
-
Ullmann, J.R.1
-
42
-
-
0018296978
-
Search for all self-avoiding paths for molecular graphs
-
Randic, M.; Brissey, G.M.; Spencer, R.B.; Wilkins, C.L. Search for All Self-Avoiding Paths for Molecular Graphs. Comput. Chem. 1979, 3, 5-13.
-
(1979)
Comput. Chem.
, vol.3
, pp. 5-13
-
-
Randic, M.1
Brissey, G.M.2
Spencer, R.B.3
Wilkins, C.L.4
-
43
-
-
0001396087
-
A review and examination of the mathematical spaces underlying molecular similarity analysis
-
Johnson, M. A Review and Examination of the Mathematical Spaces Underlying Molecular Similarity Analysis. J. Math. Chem. 1989, 3, 117-145.
-
(1989)
J. Math. Chem.
, vol.3
, pp. 117-145
-
-
Johnson, M.1
-
45
-
-
0035339347
-
Graph distances using graph union
-
Wallis, W.D.; Shoubridge, P.; Kraetz, M.; Ray, D. Graph Distances Using Graph Union. Pattern Recogn. Lett. 2001, 22, 701-704.
-
(2001)
Pattern Recogn. Lett.
, vol.22
, pp. 701-704
-
-
Wallis, W.D.1
Shoubridge, P.2
Kraetz, M.3
Ray, D.4
-
46
-
-
0034676318
-
Classification of multidrng-resistance reversal agents using structure-based descriptors and linear discriminant analysis
-
Moscow, Russia; Bionet Research; Camelford, U.K..; (www.bionetresearch.co.uk). ChemBridge; San Diego, CA, U.S.A.; (www.chembridge.com). IFLab; Kiev, Russia; (www.iflab.kiev.na). Nanosyn; Mountain View, CA, U.S.A.; (www.nanosyn.com). TimTec; Newark, DE, U.S.A.; (www.timtec.net). Zelinsky Institute; Moscow, Russia; (www.zelinsky.com)
-
ACB Blocks Ltd.; Moscow, Russia; (www.acbblock.com). Bakken, G.A.; Jurs, P.C. Classification of Multidrng-Resistance Reversal Agents Using Structure-Based Descriptors and Linear Discriminant Analysis. J. Med. Chem. 2000, 43, 4534-4541. Bionet Research; Camelford, U.K..; (www.bionetresearch.co.uk). ChemBridge; San Diego, CA, U.S.A.; (www.chembridge.com). IFLab; Kiev, Russia; (www.iflab.kiev.na). Nanosyn; Mountain View, CA, U.S.A.; (www.nanosyn.com). TimTec; Newark, DE, U.S.A.; (www.timtec.net). Zelinsky Institute; Moscow, Russia; (www.zelinsky.com).
-
(2000)
J. Med. Chem.
, vol.43
, pp. 4534-4541
-
-
Bakken, G.A.1
Jurs, P.C.2
-
47
-
-
0001232509
-
On the properties of bit string-based measures of chemical similarity
-
Flower, D.R. On the Properties of Bit String-Based Measures of Chemical Similarity. J. Chem. Inf. Comput. Sci. 1998, 38, 379-386.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 379-386
-
-
Flower, D.R.1
-
48
-
-
0001535816
-
Combinatorial preferences affect molecular similarity/diversity calculations using binary fingerprints and tanimoto coefficients
-
Godden, J.; Xue, L.; Bajorath, J. Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients. J. Chem. Inf. Comput. Sci. 2000, 40, 163-166.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 163-166
-
-
Godden, J.1
Xue, L.2
Bajorath, J.3
|