BALI: Automatic assignment of bond and atom types for protein ligands in the Brookhaven Protein Databank

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 4, 1997, Pages 774-778

  Hendlich, M ^a   Rippmann, F ^a   Barnickel, G ^a  

^a MERCK KGAA   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0013462042     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci9603487     Document Type: Article

References (12)

1. Bernstein, F. C.; Koetzle, T. F.; Williams, G. J. D.; Meyer, E. F.; Brice, M. D.; Rodgers, J. R.; Kennard, O.; Shimanochi, T.; Tasumi, M. The Protein Data Bank: A Computer Based Archival File for Macromolecular Structures. J. Mol. Biol. 1977, 112, 535-542.
2. Hemm, K.; Hendlich, M.; Aberer, K. Constituting a Receptor Ligand Information Base from Quality-Enriched Data. In Proceedings from the Third International Conference on Intelligent Systems for Molecular Biology. ISBN 0-929280-83-0. 1955, 170-178.
3. Meng, E. C.; Lewis, R. A. Determination of Molecular Topology and Atomic Hybridisation States from Heavy Atom Coordinates. J. Chem. Comput. 1991, 12, 891-898.
4. Allen, F. A.; Davies, J. E.; Galloy, J. J.; Johnson, O.; Kennard, O.; Macrae, C. F.; Mitchell, E.; Mitchell, G. F.; Smith, J. M.; Watson, D. G. The Development of Version 3 and 4 of the Cambridge Structural Database System. J. Chem. Inf. Comput. Sci. 1991, 31, 187-204.
5. Baber, J. C.; Hodkin, E. E. Automatic Assignment of Chemical Connectivity to Organic Molecules in the Cambridge Structure Database. J. Chem. Inf. Comput. Sci. 1992, 32, 401-406.
6. Blaney, J. M.; Crippen, G. M.; Dearing, A.; Dixon, J. S. DGEOM, QCPE Catalog 1990, 10, #590.
7. Daylight User Manual; Daylight Chemical Information Systems, Inc.: Irivine, CA.
8. Weininger, D.; SMILES 1. Introduction and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31.
9. Tripos User Manual; Tripos Associates: St. Louis, MO.
10. Gerecht, B.; Kämpchen, T.; Köhler, K.; Massa, W.; Offermann, G.; Schmid, R. E.; Seitz, G.; Sutrisno, R. Pseudooxokohlenstoff-Dianionen der C4-Reihe mit Dicyanmethylenfunktionen. Chem. Ber. 1984, 117, 2714-2729.
11. Barton, D. H. R.; Ley, S. V.; Meguro, K.; Williams, D. J. Reaction of Teracycline Hydrochloride with N-Chlorosuccinimide: X-Ray Crystal Structure of the Major Product. J. Chem. Soc., Chem. Commun. 1977, 790.
12. Jogun, K. H.; Stezowsky, J. J.; Chemical-Structural Properties of Tetracycline Derivatives. 2. Coordination and Conformational Aspects of Oxyteracycline Metal Ion Complexation. J. Am. Chem. Soc. 1976, 98, 6016-6026. OXTETK.