Modular Chemical Descriptor Language (MCDL): Stereochemical modules

Journal of Cheminformatics

Volumn 3, Issue 1, 2011, Pages

  Gakh, Andrei A ^a   Burnett, Michael N ^a   Trepalin, Sergei V ^b   Yarkov, Alexander V ^b  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79952229341     PISSN: None     EISSN: 17582946     Source Type: Journal    
DOI: 10.1186/1758-2946-3-5     Document Type: Article

References (30)

1. Gakh AA, Burnett MN: Modular Chemical Descriptor Language (MCDL): Composition, Connectivity, and Supplementary Modules. J Chem Inf Comput Sci 2001, 41(6):1494-1499.
2. Trepalin SV, Yarkov AV, Pletnev IV, Gakh AA: A Java Chemical Structure Editor Supporting the Modular Chemical Descriptor Language (MCDL). Molecules 2006, 11:219-231.
3. Weininger D: SMILES a Chemical language and Information System. 1. Introduction to Methodology and Encoding Rules. J Chem Inf Comput Sci 1988, 28(1):31-36.
4. Weininger D, Weininger A, Weininger JL: SMILES 2. Algorithm for Generation of Unique SMILES Notation. J Chem Inf Comput Sci 1989, 29(2):97-101.
5. Stein SE, Heller SR, Tchekhovskoi D: An Open Standard for Chemical Structure Representation: The IUPAC Chemical Identifier. Proceedings of the 2003 International Chemical Information Conference (Nimes), Infonortics 2003, 131-143 [http://www.iupac.org/inchi/stein.pdf].
6. Rigaudy J, Klesney SP, (Eds): International Union of Pure and Applied Chemistry (IUPAC). Nomenclature of Organic Chemistry. Oxford, U.K.: Pergamon Press; 1979.
7. Moss GP: Basic Terminology of Stereochemistry. Pure Appl Chem 1996, 68:2193-2222.
8. Gakh AA, Sachleben RA, Bryan JC: Molecular Gearing Systems. ChemTech 1997, 27(11):26-33 [http://info.ornl.gov/sites/publications/Files/Pub22376.pdf].
9. Iwamura H, Mislow K: Stereochemical Consequences of Dynamic Gearing. Acc Chem Res 1988, 21(4):175-182.
10. Chambron JC, Dietrich-Buchecker C, Rapenne G, Sauvage JP: Resolution of Topologically Chiral Molecular Objects. Chirality 1998, 10(1-2):125-133. (Pubitemid 28084111)
11. Liang C, Mislow K: Topological Features of Protein Structures: Knots and Links. J Am Chem Soc 1995, 117(15):4201-4213.
12. Fischer E: Ueber die Configuration des Traubenzuckers und seiner Isomeren. Chem Ber 1891, 24:1836-1845.
13. Fischer E: Ueber die Configuration des Traubenzuckers und seiner Isomeren. II. Chem Ber 1891, 24:2683-2687.
14. Cahn RS, Ingold CK, Prelog V: Specification of Molecular Chirality. Angew Chem Int Ed Eng 1966, 5(4):385-415.
15. Prelog V, Helmchen G: Basic principals of the CIP-System and Proposals for a Revision. Angew Chem Int Ed Eng 1982, 21:567-583.
16. Cieplak T, Wisniewski JL: A New Effective Algorithm for the Unambiguous Identification of the Stereochemical Characteristics of Compounds During Their Registration in Databases. Molecules 2001, 6:915-926. (Pubitemid 38990274)
17. Agarwal KK, Gelernter HL: A Computer-Oriented Linear Canonical Notational System for the Representation of Organic Structures with Stereochemistry. J Chem Inf Comput Sci 1994, 34(3):463-479.
18. The IUPAC International Chemical Identifier (InChI™). [http://www.iupac.org/inchi/], accessed 08/19/2010..
19. Dalby A, Hourse JG, Hounshell WD, Gurchurst AKI, Grier DL, Leland BA, Laufer J: Description of several chemical structure file formats used by computer program developed at Molecular Design Limited. J Chem Inf Comput Sci 1992, 32(3):244-255.
20. Trepalin SV, Yarkov AV, Dolmatova LM, Zefirov NS, Finch SAE: WinDat: An NMR Database Compilation Tool, User Interface and Spectrum Libraries for Personal Computers. J Chem Inf Comput Sci 1995, 35(3):405-411.
21. Open Babel: The Open Source Chemistry Toolbox. [http://openbabel.org/ wiki/Main-Page], accessed 08/19/2010.
22. SMARTS - A Language for Describing Molecular Patterns. [http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html], accessed 08/19/2010.
23. Related Projects - Open Babel. [http://openbabel.org/wiki/Related- Projects], accessed 08/19/2010.
24. Moreau G: Atomic Chirality, a Quantitative Measure of the Chirality of the Enviroment of an Atom. J Chem Inf Comput Sci 1997, 37(5):929-938.
25. Open Babel. [http://sourceforge.net/projects/openbabel/], accessed 08/19/2010.
26. ChemDiv. [http://www.chemdiv.com], accessed 08/19/2010.
27. Knovel - Technical Engineering Reference Information. [http://why.knovel.com], accessed 08/19/2010.
28. DTP - Human Tumor Cell Line Screen. [http://dtp.nci.nih.gov/docs/cancer/ cancer-data.html], accessed 08/19/2010.
29. Trepalin SV, Yarkov AV: CheD: Chemical Database Compilation Tool, Internet Server, and Client for SQL Servers. J Chem Inf Comput Sci 2001, 41(1):100-107. (Pubitemid 33645678)
30. MCDL. [http://sourceforge.net/projects/mcdl], accessed 08/19/2010.