-
2
-
-
0030534012
-
Three-dimensional structure database searches
-
Good A.C., Mason J.S. Three-dimensional structure database searches. Rev. Comput. Chem. 7:1996;67.
-
(1996)
Rev. Comput. Chem.
, vol.7
, pp. 67
-
-
Good, A.C.1
Mason, J.S.2
-
3
-
-
0004116905
-
-
(eds.). American Chemical Society, Washington, D.C., in press
-
Martin, Y.C. and Willett, P. (eds.). Designing Bioactive Molecules: Three-Dimensional Techniques and Applications. American Chemical Society, Washington, D.C., in press.
-
Designing Bioactive Molecules: Three-Dimensional Techniques and Applications
-
-
Martin, Y.C.1
Willett, P.2
-
5
-
-
0003092659
-
Further annotated bibliography on the isomorphism disease
-
Gati G. Further annotated bibliography on the isomorphism disease. J. Graph Theory. 3:1979;95.
-
(1979)
J. Graph Theory
, vol.3
, pp. 95
-
-
Gati, G.1
-
6
-
-
0019909679
-
Backtrack search algorithms and the maximal common subgraph problem
-
McGregor J.J. Backtrack search algorithms and the maximal common subgraph problem. Software Pract. Experience. 12:1982;23.
-
(1982)
Software Pract. Experience
, vol.12
, pp. 23
-
-
McGregor, J.J.1
-
8
-
-
0020846484
-
Computer-assisted examination of compounds for common three-dimensional substructures
-
Crandell C.W., Smith D.H. Computer-assisted examination of compounds for common three-dimensional substructures. J. Chem. Inf. Comput. Sci. 23:1983;186.
-
(1983)
J. Chem. Inf. Comput. Sci.
, vol.23
, pp. 186
-
-
Crandell, C.W.1
Smith, D.H.2
-
9
-
-
0023456962
-
Algorithms for the identification of three-dimensional maximal common substructures
-
Brint A.T., Willett P. Algorithms for the identification of three-dimensional maximal common substructures. J. Chem. Inf. Comput. Sci. 27:1987;152.
-
(1987)
J. Chem. Inf. Comput. Sci.
, vol.27
, pp. 152
-
-
Brint, A.T.1
Willett, P.2
-
10
-
-
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. 9:1972;341.
-
(1972)
Calcolo
, vol.9
, pp. 341
-
-
Levi, G.1
-
11
-
-
3142669879
-
Subgraph isomorphism, matching relational structures and maximal cliques
-
Barrow H.G., Burstall R.M. Subgraph isomorphism, matching relational structures and maximal cliques. Inf. Proc. Lett. 4:1976;83.
-
(1976)
Inf. Proc. Lett.
, vol.4
, pp. 83
-
-
Barrow, H.G.1
Burstall, R.M.2
-
14
-
-
84976668743
-
Algorithm 457. Finding all cliques of an undirected graph
-
Bron C., Kerbosch J. Algorithm 457. Finding all cliques of an undirected graph. Commun. ACM. 16:1973;575.
-
(1973)
Commun. ACM
, vol.16
, pp. 575
-
-
Bron, C.1
Kerbosch, J.2
-
15
-
-
0027548454
-
A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
-
Martin Y.C., Bures M.G., Danaher E.A., DeLazzer J., Lico I., Pavlik P.A. A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists. J. Comput.-Aided Mol. Design. 7:1993;83.
-
(1993)
J. Comput.-Aided Mol. Design
, vol.7
, pp. 83
-
-
Martin, Y.C.1
Bures, M.G.2
Danaher, E.A.3
Delazzer, J.4
Lico, I.5
Pavlik, P.A.6
-
16
-
-
0024526773
-
Upperbound procedures for the identification of similar three-dimensional chemical structures
-
Brint A.T., Willett P. Upperbound procedures for the identification of similar three-dimensional chemical structures. J. Comput.-Aided Mol. Design. 2:1988;311.
-
(1988)
J. Comput.-Aided Mol. Design
, vol.2
, pp. 311
-
-
Brint, A.T.1
Willett, P.2
-
17
-
-
0001220044
-
3D database searching and de novo construction methods in molecular design
-
Moon J.B., Howe W.J. 3D database searching and de novo construction methods in molecular design. Tetrahedron Comput. Methodol. 3:1990;697.
-
(1990)
Tetrahedron Comput. Methodol.
, vol.3
, pp. 697
-
-
Moon, J.B.1
Howe, W.J.2
-
18
-
-
0027546998
-
FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases
-
Ho C.M.W., Marshall G.R. FOUNDATION A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases . J. Comput.-Aided Mol. Design. 7:1993;3.
-
(1993)
J. Comput.-Aided Mol. Design
, vol.7
, pp. 3
-
-
Ho, C.M.W.1
Marshall, G.R.2
-
19
-
-
0027511808
-
Identification of tertiary structure resemblance in proteins using a maximal common subgraph isomorphism algorithm
-
Grindley H.M., Artymiuk P.J., Rice D.W., Willett P. Identification of tertiary structure resemblance in proteins using a maximal common subgraph isomorphism algorithm. J. Mol. Biol. 229:1993;707.
-
(1993)
J. Mol. Biol.
, vol.229
, pp. 707
-
-
Grindley, H.M.1
Artymiuk, P.J.2
Rice, D.W.3
Willett, P.4
-
20
-
-
0344709019
-
PROTEP: A program for graph-theoretic similarity searching of the 3-D structures in the Protein Data Bank
-
R. Carbo. Dordrecht, The Netherlands: Kluwer Academic Publishers
-
Artymiuk P.J., Grindley H.M., MacKenzie A.B., Rice D.W., Ujah E.C., Willett P. PROTEP A program for graph-theoretic similarity searching of the 3-D structures in the Protein Data Bank . Carbo R. Molecular Similarity and Reactivity from Quantum Chemical to Phenomenological Approaches . 1995;123-140 Kluwer Academic Publishers, Dordrecht, The Netherlands.
-
(1995)
Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches
, pp. 123-140
-
-
Artymiuk, P.J.1
Grindley, H.M.2
MacKenzie, A.B.3
Rice, D.W.4
Ujah, E.C.5
Willett, P.6
-
21
-
-
0025275776
-
Use of techniques derived from graph theory to compare secondary structure motifs in proteins
-
Mitchell E.M., Artymiuk P.J., Rice D.W., Willett P. Use of techniques derived from graph theory to compare secondary structure motifs in proteins. J. Mol. Biol. 212:1990;151.
-
(1990)
J. Mol. Biol.
, vol.212
, pp. 151
-
-
Mitchell, E.M.1
Artymiuk, P.J.2
Rice, D.W.3
Willett, P.4
-
22
-
-
0017411710
-
The Protein Data Bank: A computer-based archival file for macromolecular structures
-
Bernstein F.C., Koetzle T.F., Williams G.J.B., Meyer E.F. Jr, Brice M.D., Rodgers J.R., Kennard O., Shimanouchi M., Tasumi M. The Protein Data Bank A computer-based archival file for macromolecular structures . J. Mol. Biol. 112:1977;535.
-
(1977)
J. Mol. Biol.
, vol.112
, pp. 535
-
-
Bernstein, F.C.1
Koetzle, T.F.2
Williams, G.J.B.3
Meyer E.F., Jr.4
Brice, M.D.5
Rodgers, J.R.6
Kennard, O.7
Shimanouchi, M.8
Tasumi, M.9
-
23
-
-
0027221842
-
Three-dimensional structural resemblance between the ribonuclease H and connection domains of HIV reverse-transcriptase revealed using graph theoretical techniques
-
Artymiuk P.J., Grindley H.M., Kumar K., Rice D.W., Willett P. Three-dimensional structural resemblance between the ribonuclease H and connection domains of HIV reverse-transcriptase revealed using graph theoretical techniques. FEBS Lett. 324:1993;15.
-
(1993)
FEBS Lett.
, vol.324
, pp. 15
-
-
Artymiuk, P.J.1
Grindley, H.M.2
Kumar, K.3
Rice, D.W.4
Willett, P.5
-
24
-
-
0026553106
-
Three-dimensional structural resemblance between leucine aminopeptidase and carboxypeptidase A revealed by graph-theoretical techniques
-
Artymiuk P.J., Grindley H.M., Park J.E., Rice D.W., Willett P. Three-dimensional structural resemblance between leucine aminopeptidase and carboxypeptidase A revealed by graph-theoretical techniques. FEBS Lett. 303:1992;48.
-
(1992)
FEBS Lett.
, vol.303
, pp. 48
-
-
Artymiuk, P.J.1
Grindley, H.M.2
Park, J.E.3
Rice, D.W.4
Willett, P.5
-
26
-
-
0025904136
-
Finding maximum cliques in arbitrary and special graphs
-
Babel L. Finding maximum cliques in arbitrary and special graphs. Computing. 46:1991;321.
-
(1991)
Computing
, vol.46
, pp. 321
-
-
Babel, L.1
-
27
-
-
0022808049
-
Finding a maximum clique in an arbitrary graph
-
Balas E., Yu C.S. Finding a maximum clique in an arbitrary graph. SIAM J. Comput. 15:1986;1054.
-
(1986)
SIAM J. Comput.
, vol.15
, pp. 1054
-
-
Balas, E.1
Yu, C.S.2
-
30
-
-
0025210828
-
Simple algorithm for finding a maximum clique and its worst-case time complexity
-
Shindo M., Tomita E. Simple algorithm for finding a maximum clique and its worst-case time complexity. Syst. Comput. Jpn. 21:(3):1990;1.
-
(1990)
Syst. Comput. Jpn.
, vol.21
, Issue.3
, pp. 1
-
-
Shindo, M.1
Tomita, E.2
-
34
-
-
0025541550
-
Tabaris: An exact algorithm based on tabu search for finding a maximum independent set in a graph
-
Friden C., Hertz A., de Werra D. Tabaris An exact algorithm based on tabu search for finding a maximum independent set in a graph . Comput. Operations Res. 17:1990;437.
-
(1990)
Comput. Operations Res.
, vol.17
, pp. 437
-
-
Friden, C.1
Hertz, A.2
De Werra, D.3
-
35
-
-
0141557839
-
An exact algorithm for the maximum stable set problem
-
Manino C., Sassano A. An exact algorithm for the maximum stable set problem. J. Comput. Optimization Appl. 3:1993;243.
-
(1993)
J. Comput. Optimization Appl.
, vol.3
, pp. 243
-
-
Manino, C.1
Sassano, A.2
-
38
-
-
0002079892
-
Efficient method of finding a maximum clique and its experimental evaluation
-
Tomita, E. and Fujii, E. Efficient method of finding a maximum clique and its experimental evaluation. J. Soc. Signal Proc. 1985, J68-D(3), 221.
-
(1985)
J. Soc. Signal Proc.
, vol.J68-D
, Issue.3
, pp. 221
-
-
Tomita, E.1
Fujii, E.2
-
39
-
-
0027183015
-
3D-QSAR of angiotensin-converting enzyme and thermolysin inhibitors: A comparison of CoMFA models based on deduced and experimentally determined active site geometries
-
DePriest S.A., Mayer D., Naylor C.B., Marshall G.A. 3D-QSAR of angiotensin-converting enzyme and thermolysin inhibitors A comparison of CoMFA models based on deduced and experimentally determined active site geometries . J. Am. Chem. Soc. 115:1993;5372.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5372
-
-
Depriest, S.A.1
Mayer, D.2
Naylor, C.B.3
Marshall, G.A.4
-
40
-
-
0027026407
-
Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands
-
Rault S., Bureau R., Pilo J.C., Robba M. Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands. J. Comput.-Aided Mol. Design. 6:1992;553.
-
(1992)
J. Comput.-Aided Mol. Design
, vol.6
, pp. 553
-
-
Rault, S.1
Bureau, R.2
Pilo, J.C.3
Robba, M.4
-
41
-
-
0026638019
-
Comparative molecular field analysis of anticoccidial triazines
-
McFarland J.W. Comparative molecular field analysis of anticoccidial triazines. J. Med. Chem. 35:1992;2543.
-
(1992)
J. Med. Chem.
, vol.35
, pp. 2543
-
-
McFarland, J.W.1
-
42
-
-
0027967593
-
A graph-theoretic approach to the identification of three-dimensional patterns of amino acid side-chains in protein structures
-
Artymiuk P.J., Poirrette A.R., Grindley H.M., Rice D.W., Willett P. A graph-theoretic approach to the identification of three-dimensional patterns of amino acid side-chains in protein structures. J. Mol. Biol. 243:1994;327.
-
(1994)
J. Mol. Biol.
, vol.243
, pp. 327
-
-
Artymiuk, P.J.1
Poirrette, A.R.2
Grindley, H.M.3
Rice, D.W.4
Willett, P.5
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