-
1
-
-
0023202542
-
Use of molecular complexity indices in predictive pharmacology and toxicology: A QSAR approach
-
S.C. Basak, Use of molecular complexity indices in predictive pharmacology and toxicology: a QSAR approach, Med. Sci. Res. 15 (1987) 605-609.
-
(1987)
Med. Sci. Res.
, vol.15
, pp. 605-609
-
-
Basak, S.C.1
-
2
-
-
0028391743
-
Application of graph-theoretical parameters in quantifying molecular similarity and structure-activity studies
-
S.C. Basak, S. Bertelsen and G.D. Grunwald, Application of graph-theoretical parameters in quantifying molecular similarity and structure-activity studies, J. Chem. Inf. Comput. Sci. 34 (1994) 270-276.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 270-276
-
-
Basak, S.C.1
Bertelsen, S.2
Grunwald, G.D.3
-
3
-
-
0028811126
-
MOLGEN+, a generator of connectivity isomers and stereoisomers for molecular structure elucidation
-
C. Benecke, R. Grund, R. Hohberger, A. Kerber, R. Laue and T. Wieland, MOLGEN+, a generator of connectivity isomers and stereoisomers for molecular structure elucidation, Anal. Chim. Act. 314 (1995) 141-147.
-
(1995)
Anal. Chim. Act.
, vol.314
, pp. 141-147
-
-
Benecke, C.1
Grund, R.2
Hohberger, R.3
Kerber, A.4
Laue, R.5
Wieland, T.6
-
4
-
-
3743079058
-
Chemical isomerism, a challenge for algebraic combinatorics and for computer science
-
Applied Algebra, Algebraic Algorithms and Error-Correcting Codes, eds. C. Cohen, M. Giusti and T. Mora, Springer, New York
-
C. Benecke, R. Grund, R. Hohberger, A. Kerber, R. Laue and T. Wieland, Chemical isomerism, a challenge for algebraic combinatorics and for computer science, in: Applied Algebra, Algebraic Algorithms and Error-Correcting Codes, eds. C. Cohen, M. Giusti and T. Mora, Lect. Not. Comput. Sci. (Springer, New York, 1995).
-
(1995)
Lect. Not. Comput. Sci.
-
-
Benecke, C.1
Grund, R.2
Hohberger, R.3
Kerber, A.4
Laue, R.5
Wieland, T.6
-
6
-
-
0029257836
-
New promise in combinatorial chemistry: Synthesis, characterization, and screening of small-molecule libraries in solution
-
T. Carell, E.A. Wintner, A.J. Sutherland, J. Rebek, Jr., Y.M. Dunayevskiy and P. Vouros, New promise in combinatorial chemistry: synthesis, characterization, and screening of small-molecule libraries in solution, Chem. & Biol. 2 (1995) 171-183.
-
(1995)
Chem. & Biol.
, vol.2
, pp. 171-183
-
-
Carell, T.1
Wintner, E.A.2
Sutherland, A.J.3
Rebek J., Jr.4
Dunayevskiy, Y.M.5
Vouros, P.6
-
7
-
-
33847801659
-
An approach to computer-assisted elucidation of molecular structure
-
R.E. Carhart, D.H. Smith, H. Brown and C. Djerassi, An approach to computer-assisted elucidation of molecular structure, J. Am. Chem. Soc. 97 (1975) 5755-5762.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 5755-5762
-
-
Carhart, R.E.1
Smith, D.H.2
Brown, H.3
Djerassi, C.4
-
8
-
-
0000212997
-
GENOA: A computer program for structure elucidation utilizing overlapping and alternative substructures
-
R.E. Carhart, D.H. Smith, N.A. Gray, J.G. Nourse and C. Djerassi, GENOA: a computer program for structure elucidation utilizing overlapping and alternative substructures, J. Org. Chem. 46 (1981) 1708-1718.
-
(1981)
J. Org. Chem.
, vol.46
, pp. 1708-1718
-
-
Carhart, R.E.1
Smith, D.H.2
Gray, N.A.3
Nourse, J.G.4
Djerassi, C.5
-
9
-
-
0001549507
-
On the mathematical theory of isomers
-
A. Cayley, On the mathematical theory of isomers, Philosoph. Magaz. 74(4) (1874) 444-446.
-
(1874)
Philosoph. Magaz.
, vol.74
, Issue.4
, pp. 444-446
-
-
Cayley, A.1
-
10
-
-
0002710043
-
An algebraic model of contitutional chemistry as a basis for chemical computer programs
-
J. Dugundji and I.K. Ugi, An algebraic model of contitutional chemistry as a basis for chemical computer programs, Top. Curr. Chem. 39 (1973) 19-64.
-
(1973)
Top. Curr. Chem.
, vol.39
, pp. 19-64
-
-
Dugundji, J.1
Ugi, I.K.2
-
11
-
-
0023964509
-
Further development of structure generation in the automated structure elucidation system CHEMICS
-
K. Funatsu, N. Miyabayaski and S. Sasaki, Further development of structure generation in the automated structure elucidation system CHEMICS, J. Chem. Inf. Comput. Sci. 28 (1988) 18-28.
-
(1988)
J. Chem. Inf. Comput. Sci.
, vol.28
, pp. 18-28
-
-
Funatsu, K.1
Miyabayaski, N.2
Sasaki, S.3
-
12
-
-
0028243847
-
Applications of combinatorial technologies to drug discovery. 1. Background and peptide combinatorial libraries
-
M.A. Gallop, R.W. Barrett, W.J. Dower, S.P.A. Fodor and E.M. Gordon, Applications of combinatorial technologies to drug discovery. 1. Background and peptide combinatorial libraries, J. Med. Chem. 37 (1994) 1233-1251.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 1233-1251
-
-
Gallop, M.A.1
Barrett, R.W.2
Dower, W.J.3
Fodor, S.P.A.4
Gordon, E.M.5
-
13
-
-
0028318863
-
Applications of combinatorial technologies to drug discovery. 2. Combinatorial organic synthesis, library screening strategies, and future directions
-
E.M. Gordon, R.W. Barrett, W.J. Dower, S.P.A. Fodor and M.A. Gallop, Applications of combinatorial technologies to drug discovery. 2. Combinatorial organic synthesis, library screening strategies, and future directions, J. Med. Chem. 37 (1994) 1385-1401.
-
(1994)
J. Med. Chem.
, vol.37
, pp. 1385-1401
-
-
Gordon, E.M.1
Barrett, R.W.2
Dower, W.J.3
Fodor, S.P.A.4
Gallop, M.A.5
-
14
-
-
0002194535
-
MOLGEN, ein computeralgebra-system für die konstruktion molekularer graphen
-
R. Grund, A. Kerber and R. Laue, MOLGEN, ein Computeralgebra-System für die Konstruktion molekularer Graphen, MATCH 27 (1992) 87-131.
-
(1992)
MATCH
, vol.27
, pp. 87-131
-
-
Grund, R.1
Kerber, A.2
Laue, R.3
-
15
-
-
0039964128
-
Construction of discrete structures, especially isomers
-
R. Grund, A. Kerber and R. Laue, Construction of discrete structures, especially isomers, Discr. Appl. Math. 67 (1996) 115-126.
-
(1996)
Discr. Appl. Math.
, vol.67
, pp. 115-126
-
-
Grund, R.1
Kerber, A.2
Laue, R.3
-
16
-
-
4244055590
-
Applications for group actions applied to graph generation
-
eds. L. Finkelstein, and C. Kantor Providence, RI, in press
-
T. Grüner, R. Laue and M. Meringer, Applications for group actions applied to graph generation, in: DIMACS Series in Discrete Mathematics and Theoretical Computer Science, eds. L. Finkelstein, and C. Kantor (Providence, RI, 1995) (in press).
-
(1995)
DIMACS Series in Discrete Mathematics and Theoretical Computer Science
-
-
Grüner, T.1
Laue, R.2
Meringer, M.3
-
18
-
-
0040053691
-
Generatoren für molekulare graphen, nomenklaturfragen
-
A. Kerber, ed., Generatoren für molekulare Graphen, Nomenklaturfragen, MATCH 27 (1992).
-
(1992)
MATCH
, vol.27
-
-
Kerber, A.1
-
21
-
-
0028146777
-
Der schlüssel zum schloß. II. Hansch-analyse, 3D-QSAR und de novo-design
-
H. Kubinyi, Der Schlüssel zum Schloß. II. Hansch-Analyse, 3D-QSAR und De novo-Design, Pharmazie in unserer Zeit 23(5) (1994) 281-290.
-
(1994)
Pharmazie in Unserer Zeit
, vol.23
, Issue.5
, pp. 281-290
-
-
Kubinyi, H.1
-
22
-
-
0002583607
-
Construction of combinatorial objects - A tutorial
-
R. Laue, Construction of combinatorial objects - a tutorial, Bayreuther Mathem. Sehr. 43 (1993) 53-96.
-
(1993)
Bayreuther Mathem. Sehr.
, vol.43
, pp. 53-96
-
-
Laue, R.1
-
23
-
-
0028953765
-
Measuring diversity: Experimental design of combinatorial libraries for drug discovery
-
E.J. Martin, J.M. Blaney, M.A. Siani, D.C. Spellmeyer, A.K. Wong and W.H. Moos, Measuring diversity: experimental design of combinatorial libraries for drug discovery, J. Med. Chem. 38 (1995) 1431-1436.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 1431-1436
-
-
Martin, E.J.1
Blaney, J.M.2
Siani, M.A.3
Spellmeyer, D.C.4
Wong, A.K.5
Moos, W.H.6
-
24
-
-
0000477781
-
Applications of artificial intelligence for chemical inference. XII. Exhaustive generation of cyclic and acyclic isomers
-
L.M. Masinter, N.S. Sridharan, J. Lederberg and D.H. Smith, Applications of artificial intelligence for chemical inference. XII. Exhaustive generation of cyclic and acyclic isomers, J. Am. Chem. Soc. 96 (1974) 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
-
26
-
-
51649146515
-
Kombinatorische anzahlbestimmungen für gruppen, graphen und chemische verbindungen
-
G. Pólya, Kombinatorische Anzahlbestimmungen für Gruppen, Graphen und chemische Verbindungen, Acta mathematica 68 (1937) 145-253.
-
(1937)
Acta Mathematica
, vol.68
, pp. 145-253
-
-
Pólya, G.1
-
27
-
-
0004045727
-
-
Springer, Berlin
-
G. Pólya and R.C. Read, Combinatorial Enumeration of Groups, Graphs, and Chemical Compounds (Springer, Berlin, 1987).
-
(1987)
Combinatorial Enumeration of Groups, Graphs, and Chemical Compounds
-
-
Pólya, G.1
Read, R.C.2
-
28
-
-
0001453807
-
Every-one a winner
-
R.C. Read, Every-one a winner, Ann. Discr. Math. 2 (1978) 107-120.
-
(1978)
Ann. Discr. Math.
, vol.2
, pp. 107-120
-
-
Read, R.C.1
-
29
-
-
0000363837
-
The theory of group-reduced distributions
-
H.J. Redfield, The theory of group-reduced distributions, Am. J. Math. 49 (1927) 433-455.
-
(1927)
Am. J. Math.
, vol.49
, pp. 433-455
-
-
Redfield, H.J.1
-
30
-
-
0020752461
-
Heuristic approach for displaying chemical structures
-
C.A. Shelley, Heuristic approach for displaying chemical structures, J. Chem. Inf. Comput. Sci. 23 (1983) 61-65.
-
(1983)
J. Chem. Inf. Comput. Sci.
, vol.23
, pp. 61-65
-
-
Shelley, C.A.1
-
31
-
-
0029271228
-
Using a genetic algorithm to suggest combinatorial libraries
-
R.P. Sheridan and S.K. Kearsley, Using a genetic algorithm to suggest combinatorial libraries, J. Chem. Inf. Comput. Sci. 35 (1995) 310-320.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 310-320
-
-
Sheridan, R.P.1
Kearsley, S.K.2
-
32
-
-
0000650384
-
Fast and permanent changes in preparative and pharmaceutical chemistry through multicomponent reactions and their 'libraries'
-
I. Ugi, Fast and permanent changes in preparative and pharmaceutical chemistry through multicomponent reactions and their 'libraries', Proc. Eston. Acad. Sci. Chem. 44 (1995) 237-273.
-
(1995)
Proc. Eston. Acad. Sci. Chem.
, vol.44
, pp. 237-273
-
-
Ugi, I.1
-
34
-
-
0029877872
-
The use of structure generators in predictive pharmacology and toxicology
-
T. Wieland, The use of structure generators in predictive pharmacology and toxicology, Arzneim.-Forsch./Drug Res. 46(I) (1996) 223-227.
-
(1996)
Arzneim.-Forsch./Drug Res.
, vol.46
, Issue.1
, pp. 223-227
-
-
Wieland, T.1
-
35
-
-
0040062207
-
Mathematical simulations in combinatorial chemistry
-
T. Wieland, Mathematical simulations in combinatorial chemistry, MATCH 34 (1996) 179-206.
-
(1996)
MATCH
, vol.34
, pp. 179-206
-
-
Wieland, T.1
-
36
-
-
0001096814
-
Principles of the generation of constitutional and configurational isomers
-
T. Wieland, A. Kerber and R. Laue, Principles of the generation of constitutional and configurational isomers, J. Chem. Inf. Comput. Sci. 36 (1996) 413-419.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 413-419
-
-
Wieland, T.1
Kerber, A.2
Laue, R.3
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