-
1
-
-
0000656724
-
Stereochemically unique naming algorithm
-
Wipke, W. T.; Dyott, T. M. Stereochemically unique naming algorithm. J. Am. Chem. Soc. 1974, 96, 4834-4842.
-
(1974)
J. Am. Chem. Soc.
, vol.96
, pp. 4834-4842
-
-
Wipke, W.T.1
Dyott, T.M.2
-
2
-
-
84988098470
-
Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). III. Topological, chemical and stereochemical coding of molecular structure
-
Balaban, A. T.; Mekenyan, O.; Bonchev, D. Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). III. Topological, chemical and stereochemical coding of molecular structure. J. Comput. Chem. 1985, 6, 562-569.
-
(1985)
J. Comput. Chem.
, vol.6
, pp. 562-569
-
-
Balaban, A.T.1
Mekenyan, O.2
Bonchev, D.3
-
3
-
-
0002993779
-
From chemical graphs to 3D molecular modeling
-
Balaban, A. T., Ed.; Plenum Press: New York
-
Balaban, A. T. From chemical graphs to 3D molecular modeling. In From Chemical Topology to Three-Dimensional Geometry. Balaban, A. T., Ed.; Plenum Press: New York, 1997; pp 1-24.
-
(1997)
From Chemical Topology to Three-Dimensional Geometry
, pp. 1-24
-
-
Balaban, A.T.1
-
4
-
-
0000010226
-
Novel canonical coding method for representation of three-dimensional structures
-
Satoh, H.; Koshino, H.; Funatsu, K.; Nakata, T. Novel canonical coding method for representation of three-dimensional structures. J. Chem. Inf. Comput. Sci. 2000, 40, 622-630.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 622-630
-
-
Satoh, H.1
Koshino, H.2
Funatsu, K.3
Nakata, T.4
-
5
-
-
0001110780
-
Canonical numbering, stereochemical descriptors, and unique linear notations for polyhedral clusters
-
Herndon, W. C.; Leonard, J. E. Canonical numbering, stereochemical descriptors, and unique linear notations for polyhedral clusters. Inorg. Chem. 1983, 22, 554-557.
-
(1983)
Inorg. Chem.
, vol.22
, pp. 554-557
-
-
Herndon, W.C.1
Leonard, J.E.2
-
6
-
-
0001316651
-
A new method of computer representation of stereochemistry. Transforming a sterochemical structure into a graph
-
Akutsu, T. A new method of computer representation of stereochemistry. Transforming a sterochemical structure into a graph. J. Chem. Inf. Comput. Sci. 1991, 31, 414-417.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 414-417
-
-
Akutsu, T.1
-
7
-
-
5244265804
-
Three-dimensional shape-based searching of conformationally flexible compounds
-
Hahn, M. Three-dimensional shape-based searching of conformationally flexible compounds. J. Chem. Inf. Comput. Sci. 1997, 37, 80- 86. Tasi, G.; Mizukami, F. Quantum algebraic-combinatoric study of the conformational properties of n-alkanes. I. J. Math. Chem. 1999, 25, 55-64.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 80-86
-
-
Hahn, M.1
-
8
-
-
0033407179
-
Quantum algebraic-combinatoric study of the conformational properties of n-alkanes. I
-
Hahn, M. Three-dimensional shape-based searching of conformationally flexible compounds. J. Chem. Inf. Comput. Sci. 1997, 37, 80- 86. Tasi, G.; Mizukami, F. Quantum algebraic-combinatoric study of the conformational properties of n-alkanes. I. J. Math. Chem. 1999, 25, 55-64.
-
(1999)
J. Math. Chem.
, vol.25
, pp. 55-64
-
-
Tasi, G.1
Mizukami, F.2
-
9
-
-
0034182176
-
Quadratic shape descriptors. 1. Rapid superposition of dissimilar molecules using geometrically invariant surface descriptors
-
Goldman, B. B.; Wipke, W. T. Quadratic shape descriptors. 1. Rapid superposition of dissimilar molecules using geometrically invariant surface descriptors. J. Chem. Inf. Comput. Sci. 2000, 40, 644-658.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 644-658
-
-
Goldman, B.B.1
Wipke, W.T.2
-
10
-
-
0011951842
-
Three-dimensional structure generation: Automation
-
Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Schreiner, P. R., Eds.; Wiley: Chichester
-
Sadowski, J. Three-dimensional structure generation: automation. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Schreiner, P. R., Eds.; Wiley: Chichester, 1998; pp 2976-2988.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 2976-2988
-
-
Sadowski, J.1
-
11
-
-
0001778240
-
Three-dimensional structure searching
-
Schleyer, P. v. R., Allinger, N. L. Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Schreiner, P. R., Eds.; Wiley: Chichester
-
Güner, O. F.; Henry, D. R. Three-dimensional structure searching. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L. Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Schreiner, P. R., Eds.; Wiley: Chichester, 1998; pp 2988-3003.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 2988-3003
-
-
Güner, O.F.1
Henry, D.R.2
-
12
-
-
0002459250
-
Topological and stereochemical molecular descriptors for databases useful in QSAR, similarity/dissimilarity and drug design
-
Balaban, A. T. Topological and stereochemical molecular descriptors for databases useful in QSAR, similarity/dissimilarity and drug design. SAR QSAR Environ. Res. 1998, 8, 1-21.
-
(1998)
SAR QSAR Environ. Res.
, vol.8
, pp. 1-21
-
-
Balaban, A.T.1
-
14
-
-
0000734472
-
From chemical topology to 3D geometry
-
Balaban, A. T. From chemical topology to 3D geometry. J. Chem. Inf. Comput. Sci. 1997, 37, 645-650.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 645-650
-
-
Balaban, A.T.1
-
15
-
-
0001152279
-
Chemical graphs. XXVII. Enumeration and codification of staggered conformations of alkanes
-
Balaban, A. T. Chemical graphs. XXVII. Enumeration and codification of staggered conformations of alkanes. Rev. Roum. Chim. 1976, 21, 1049-1071.
-
(1976)
Rev. Roum. Chim.
, vol.21
, pp. 1049-1071
-
-
Balaban, A.T.1
-
16
-
-
0000964299
-
Symmetry and numbers of rotation isomers for unbranched polymethylene chains
-
in German
-
Funck, E. Symmetry and numbers of rotation isomers for unbranched polymethylene chains. Z. Elektrochem. 1958, 62, 901-905 (in German).
-
(1958)
Z. Elektrochem.
, vol.62
, pp. 901-905
-
-
Funck, E.1
-
17
-
-
0011991844
-
Enumeration of catafusenes, diamondoid hydrocarbons, and staggered alkane C-rotamers
-
Balaban, A. T. Enumeration of catafusenes, diamondoid hydrocarbons, and staggered alkane C-rotamers. Math. Chem. (MATCH) 1976, 2, 51-61.
-
(1976)
Math. Chem. (MATCH)
, vol.2
, pp. 51-61
-
-
Balaban, A.T.1
-
18
-
-
84987142688
-
Graphical enumeration of conformations of chains
-
Randic, M. Graphical enumeration of conformations of chains. Int. J. Quantum Chem., Quantum Biol. Symp. 1980, 7, 187-197.
-
(1980)
Int. J. Quantum Chem., Quantum Biol. Symp.
, vol.7
, pp. 187-197
-
-
Randic, M.1
-
19
-
-
0000691441
-
Systematic classification and nomenclature of diamond hydrocarbons. 1. Graph-theoretical enumeration of polymantanes
-
Balaban, A. T.; Schleyer, P. v. R. Systematic classification and nomenclature of diamond hydrocarbons. 1. Graph-theoretical enumeration of polymantanes. Tetrahedron 1978, 34, 3599-3609.
-
(1978)
Tetrahedron
, vol.34
, pp. 3599-3609
-
-
Balaban, A.T.1
Schleyer, P.V.R.2
-
20
-
-
0348084480
-
-
note
-
The main chain is the longest linear chain defined so as to have the largest number of branches; atoms and bonds in the main chain are numbered in that direction that results in the lowest locants for branching points.
-
-
-
-
21
-
-
0347454464
-
-
note
-
Another coding system is possible for branched compounds carrying a CIP descriptor, such as (R)- or (S)-3-methylhexane; it profits from the fact that in every conformation the direction of the side chain is determined by the configuration of the branching atom. It therefore suffices to code the conformation of the main chain and to add the CIP descriptor. In this system the two conformers of the enantiomeric 3-methylhexanes depicted in Figure 4, middle row, are ZZZ-(3R)-3-methylhexane and ZZZ-(3S)-3-methylhexane, respectively. We do not favor this nomenclature system, since it is obviously useless in cases lacking a CIP descriptor, such as 3-methylpentane and 2-methylpentane, and generally for branched chains in the cubic lattice, where analogues to the CIP descriptors are not defined.
-
-
-
-
22
-
-
0000407608
-
Chemical graphs. V. Enumeration and proposed nomenclature of benzenoid cata-condensed polycyclic aromatic hydrocarbons
-
Balaban, A. T.; Harary, F. Chemical graphs. V. Enumeration and proposed nomenclature of benzenoid cata-condensed polycyclic aromatic hydrocarbons. Tetrahedron 1968, 24, 2505-2516.
-
(1968)
Tetrahedron
, vol.24
, pp. 2505-2516
-
-
Balaban, A.T.1
Harary, F.2
-
23
-
-
0001743738
-
Capacitive energy and the ionization of aromatic hydrocarbons
-
Smith, F. T. Capacitive energy and the ionization of aromatic hydrocarbons. J. Chem. Phys. 1961, 34, 793-801.
-
(1961)
J. Chem. Phys.
, vol.34
, pp. 793-801
-
-
Smith, F.T.1
-
24
-
-
0011923972
-
Chemical graphs. VII. Proposed nomenclature of branched cata-condensd benzenoid polycyclic hydrocarbons
-
Balaban, A. T. Chemical graphs. VII. Proposed nomenclature of branched cata-condensd benzenoid polycyclic hydrocarbons. Tetrahedron 1969, 25, 2949-2956.
-
(1969)
Tetrahedron
, vol.25
, pp. 2949-2956
-
-
Balaban, A.T.1
-
25
-
-
84961469323
-
Challenging problems involving benzenoid polycyclics and related systems
-
Balaban, A. T. Challenging problems involving benzenoid polycyclics and related systems. Pure Appl. Chem. 1982, 54, 1075-1096.
-
(1982)
Pure Appl. Chem.
, vol.54
, pp. 1075-1096
-
-
Balaban, A.T.1
-
26
-
-
0001956022
-
Enumeration of isomers
-
Bonchev, D., Rouvray, D. H., Eds.; Abacus Press - Gordon and Breach: New York
-
Balaban, A. T. Enumeration of isomers. In Chemical Graph Theory, Introduction and Fundamentals; Bonchev, D., Rouvray, D. H., Eds.; Abacus Press - Gordon and Breach: New York, 1991; pp 177-234.
-
(1991)
Chemical Graph Theory, Introduction and Fundamentals
, pp. 177-234
-
-
Balaban, A.T.1
-
27
-
-
36549097257
-
Enumeration of all compact conformations of copolymers with random sequence of links
-
(a) Shakhnovich, E.; Gutin, A. Enumeration of all compact conformations of copolymers with random sequence of links. J. Chem. Phys. 1990, 93, 5967-5971.
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 5967-5971
-
-
Shakhnovich, E.1
Gutin, A.2
-
28
-
-
0001669870
-
Kinetic and thermodynamic analysis of proteinlike heteropolymers: Monte Carlo histogram technique
-
(b) Socci, N. D.; Onuchic, J. N. Kinetic and thermodynamic analysis of proteinlike heteropolymers: Monte Carlo histogram technique. J. Chem. Phys. 1995, 103, 4732-4744.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4732-4744
-
-
Socci, N.D.1
Onuchic, J.N.2
-
29
-
-
0029772552
-
Emergence of preferred structures in a simple model of protein folding
-
(c) Li, H.; Helling, R.; Tang, C.; Wingreen, N. Emergence of preferred structures in a simple model of protein folding. Science 1996, 273, 666-669.
-
(1996)
Science
, vol.273
, pp. 666-669
-
-
Li, H.1
Helling, R.2
Tang, C.3
Wingreen, N.4
-
30
-
-
0031580089
-
Characterization of 3-D sequences of proteins
-
(a) Randic, M.; Krilov, G. Characterization of 3-D sequences of proteins. Chem. Phys. Lett. 1997, 272, 115-119.
-
(1997)
Chem. Phys. Lett.
, vol.272
, pp. 115-119
-
-
Randic, M.1
Krilov, G.2
-
31
-
-
0001041845
-
Topological indices
-
Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Schreiner, P. R., Eds.; Wiley: Chichester
-
(b) Randic, M. Topological indices. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Schreiner, P. R., Eds.; Wiley: Chichester, 1998; pp 3018-3032.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 3018-3032
-
-
Randic, M.1
-
32
-
-
0346193078
-
-
note
-
NXXX.
-
-
-
-
33
-
-
0346193111
-
-
note
-
Thus, the procedure is equivalent to simply counting the number of vertices at which the path does not turn.
-
-
-
-
34
-
-
85087228603
-
-
note
-
N pairs included and thus with the extendedness of the path: the most extended (most folded) path has the longest (shortest) code. This is of course true only in the absence of I descriptors.
-
-
-
-
35
-
-
0000280492
-
Characterization of 3D molecular structure
-
Estrada, E. Characterization of 3D molecular structure. Chem. Phys. Lett. 2000, 319, 713-718.
-
(2000)
Chem. Phys. Lett.
, vol.319
, pp. 713-718
-
-
Estrada, E.1
-
36
-
-
21344498752
-
Classification of topologically chiral molecules
-
Liang, C.; Mislow, K. Classification of topologically chiral molecules. J. Math. Chem. 1994, 15, 245-260.
-
(1994)
J. Math. Chem.
, vol.15
, pp. 245-260
-
-
Liang, C.1
Mislow, K.2
-
37
-
-
0001874470
-
A topological hierarchy of molecular chirality and other tidbits in topological stereochemistry
-
Mezey, P. G., Ed.; Kluwer Academic: Dordrecht
-
Walba, D. M. A topological hierarchy of molecular chirality and other tidbits in topological stereochemistry. In New Developments in Molecular Chirality; Mezey, P. G., Ed.; Kluwer Academic: Dordrecht, 1991; pp 119-129.
-
(1991)
New Developments in Molecular Chirality
, pp. 119-129
-
-
Walba, D.M.1
-
38
-
-
0001008061
-
Topological chirality of certain molecules
-
Simon, J. Topological chirality of certain molecules. Topology 1986, 25, 229-235.
-
(1986)
Topology
, vol.25
, pp. 229-235
-
-
Simon, J.1
-
39
-
-
0000256621
-
Intrinsic chirality
-
Flapan, E. Intrinsic chirality. J. Mol. Struct. (THEOCHEM) 1995, 336, 157-164; When Topology Meets Chemistry. A Topological Look at Molecular Chirality. Cambridge University Press, 2000, p 23.
-
(1995)
J. Mol. Struct. (THEOCHEM)
, vol.336
, pp. 157-164
-
-
Flapan, E.1
-
41
-
-
0011924298
-
Chemical graphs. Part 49. Open problems in the area of condensed polycyclic benzenoids: Topological stereoisomers of coronoids and congeners
-
Balaban, A. T. Chemical graphs. Part 49. Open problems in the area of condensed polycyclic benzenoids: topological stereoisomers of coronoids and congeners. Rev. Roum. Chem. 1988, 33, 699-707.
-
(1988)
Rev. Roum. Chem.
, vol.33
, pp. 699-707
-
-
Balaban, A.T.1
-
42
-
-
0035804378
-
Does CIP nomenclature adequately handle molecules with multiple stereoelements? A case study of vancomycin and cognates
-
Nicolaou, K. C.; Boddy, C. N. C.; Siegel, J. S. Does CIP nomenclature adequately handle molecules with multiple stereoelements? A case study of vancomycin and cognates. Angew. Chem., Int. Ed. Engl. 2001, 40, 701-704.
-
(2001)
Angew. Chem., Int. Ed. Engl.
, vol.40
, pp. 701-704
-
-
Nicolaou, K.C.1
Boddy, C.N.C.2
Siegel, J.S.3
-
43
-
-
0034868637
-
Design in topographical space of peptide and peptidomimetic ligands that affect behavior. A chemist's glimpse at the mind-body problem
-
and references therein
-
Hruby, V. J. Design in topographical space of peptide and peptidomimetic ligands that affect behavior. A chemist's glimpse at the mind-body problem. Acc. Chem. Res. 2001, 34, 389-397, and references therein.
-
(2001)
Acc. Chem. Res.
, vol.34
, pp. 389-397
-
-
Hruby, V.J.1
|