Computer graphics determination and display of stereoisomers in coordination compounds

Choplin, F.; Dorschner, R.; Kaufmann, G.; Wipke, W. Todd

doi:10.1016/s0022-328x(00)81276-0

Cited by 4 publications

(5 citation statements)

References 11 publications

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“…Some coding methods for three-dimensional chemical structures have been developed and used for structural representation in some chemical software, however, an essential problem of exact search of structures considering configurational and conformational structural environments has been remained. [1][2][3][4][5][6] We reported CAST (CAnonical-representation of STereochemistry) coding method in the previous paper 7,8 . The basic CAST gives canonical codes based on the dihedral angles.…”

Section: Introductionmentioning

confidence: 99%

Extended CAST Coding Method for Exact Search of Stereochemical Structures

Satoh¹,

Koshino²,

Nakata³

2002

J. Comput. Aided Chem.

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Accurate recognition of differences and similarities in stereochemical structures is achieved by extended CAST (CAnonical-representation of STereochemistry) coding method. Using the CAST notations, complete search of partial structures as well as whole structures by matching with the query in any level from a specific atom considering planar, configurational, and conformational information has been achieved. Differences and similarities of stereochemistry in four aldopentoses of D-xylose, D-ribose, D-arabinose, and D-lyxose, which have three chiral centers, are clearly represented by the extended CAST. Applications for some organic compounds containing more complicated stereochemical structures are also demonstrated.

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Section: Introductionmentioning

confidence: 99%

Extended CAST Coding Method for Exact Search of Stereochemical Structures

Satoh¹,

Koshino²,

Nakata³

2002

J. Comput. Aided Chem.

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“…Several approaches to treat configuration by a computer have been reported. [1][2][3][4][5] Representation of absolute configuration, such as R or S, on a chiral center is possible in many molecular modeling programs. Some methods to describe the absolute configurations for one-to-one nomenclature have been developed.…”

Section: Introductionmentioning

confidence: 99%

“…Some methods to describe the absolute configurations for one-to-one nomenclature have been developed. 1,2 Representations of topological connectivity of atoms in a molecule by some mathematical methods have been studied. 3,4 These methods uniquely describe the absolute configurations.…”

Section: Introductionmentioning

confidence: 99%

“…Several approaches to treat configuration by a computer have been reported. − Representation of absolute configuration, such as R or S , on a chiral center is possible in many molecular modeling programs. Some methods to describe the absolute configurations for one-to-one nomenclature have been developed. , Representations of topological connectivity of atoms in a molecule by some mathematical methods have been studied. , These methods uniquely describe the absolute configurations. However, they cannot adequately represent stereochemical environments around an arbitrary atom, including an atom of nonchiral center.…”

Section: Introductionmentioning

confidence: 99%

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Representation of Molecular Configurations by CAST Coding Method

Satoh

Koshino

Funatsu

et al. 2001

J. Chem. Inf. Comput. Sci.

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A configurational CAST (CAnonical representation of STereochemistry) coding method, which represents relative and absolute configuration, is described. The configurational CAST codes are constructed by canonical rotation of the dihedral angles of the input structure before the CAST codes are assigned. Using the configurational CAST, configurational differences can be distinguished independently of conformational differences. Representation of enantiomers is also achieved by a mirror image conversion method. The CAST representation shows the distinctive characteristics of several diastereomers and conformers that were examined. The method clearly represents the differences in configurations. Applications to organic molecules having complex stereochemistry are also demonstrated.

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“…Some mathematical description methods have been developed as one-to-one nomenclature by computer. − These methods describe a molecule based on topological relationships between atoms in a molecule using mathematical techniques such as the graph theoretical approach. By some approaches, one-to-one description of absolute configuration such as R or S on a chiral carbon is available.…”

Section: Introductionmentioning

confidence: 99%

Novel Canonical Coding Method for Representation of Three-Dimensional Structures

Satoh

Koshino

Funatsu

et al. 2000

J. Chem. Inf. Comput. Sci.

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A new canonical coding method for representation of three-dimensional structures, CAST (CAnonical representation of STereochemistry), is described. CAST canonically codes stereochemistry around an atom in a molecule. The same CAST notations are given for atoms of molecules in the same conformation. The CAST code is based on the dihedral angles of four atoms that are uniquely defined by a molecular tree structure. CAST has successfully represented similarities and differences between several conformers.

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Computer graphics determination and display of stereoisomers in coordination compounds

Cited by 4 publications

References 11 publications

Extended CAST Coding Method for Exact Search of Stereochemical Structures

Extended CAST Coding Method for Exact Search of Stereochemical Structures

Representation of Molecular Configurations by CAST Coding Method

Novel Canonical Coding Method for Representation of Three-Dimensional Structures

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