Literatur und Zusatzinformation
Allgemeine Literatur
- As review of different coding systems see for example: J.E.
Ash, W.A. Warr, P. Willett, Chemical Structure Systems,
Ellis Horwood Ltd., Chichester, UK, 1991, 351pp.
- J.E. Ash, P.A. Chubb, S.E. Ward, S.M. Welford, P. Willett, Communication
Storage, and Retrieval of Chemical Information, Ellis Horwood
Ltd., Chichester, UK, 1985, 295 pp.
- J.M. Barnard, "Structure Representation", aus P.v.R. Schleyer,
Encyclopedia of Computational Chemistry, John Wiley &
Sons, New York, NY USA, 1998, Vol. 4, 2818-2825.
- Algorithms for Chemists, J. Zupan, J. Wiley & Sons
Ltd. Chichester, UK, 1989, 290 pp.
- Chemical Information Systems - beyond the structure diagram,
D. Bawden, E.M. Mitchell, Ellis Horwood Ltd., Chichester, UK,
1990, 178pp.
- P. Willett, Three-Dimensional Chemical Structure Handling,
J. Wiley & Sons Inc., NY, 1991, 241pp.
- Computer Software Applications in Chemistry, P.C. Jurs,
J. Wiley & Sons, Inc., NY, 1996, 291pp.
- Ctfile Formats, MDL Information Systems Inc.,CA, USA, 1998,
http://www.mdli.com/downloads/ctfile/ctfile_subs.html
- PDB Format Description: http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html
- P.G. Mezey, Molecular Surfaces, In: Reviews in Computational
Chemistry, K. Lipkowitz, D. Boyd, (Ed.), VCH, Weinheim, 1990,
265 - 294.
Spezielle Literatur
Nomenklatur
- R.S. Cahn, O.C. Dermer, Introduction to Chemical Nomenclature,
5th Ed. Butterworths, London, 1979. 200 pp
Linearnotationen
- ROSDAL: H.-G. Rohbeck, "Representation of Structure Description
Arranged Linearly", aus J. Gmehling (Ed.) Software Development
in Chemistry 5, Springer-Verlag Berlin Heidelberg, 1991,
49-58
- WLN: W.J. Wiswesser, How the WLN Began in 1949 and How
It Might Be in 1999, J.Chem. Inf. Comput. Sci. 1982,
22, 88-93.
Graphentheorie
- L. Euler, Commentarii Academiae Petropolitanae 1736,
8, 128
- Graph Theory in Chemistry: A.T. Balaban, J. Chem. Int.
Comput. Sci. 1985, 25, 334-343
- A.T. Balaban (ed.), Chemical Applications of Graph Theory;
Academic Press, London, 1976.
- Isomorphism: Randic, J. Chem. Int. Comput. Sci., 1977,
17, 171-180
- R.C. Read, J. of Graph Theory, 1, 1977, 339-36
Fingerprints
- R.A. Lewis, S.D. Pickett, D.E. Clark, "Computer-Aided Molecular
Diversity Analysis and Combinatorial Library Design", in Reviews
in Computational Chemistry, K.B. Lipkowitz, D.B. Boyd, Eds.,
Wiley-VCH, New York 2000, Vol. 16, 8-51.
Hashcode
- W.D. Ihlenfeldt, J. Gasteiger, "Hash Codes for the Identification
and Classification of Molecular Structure Elements", J. Compu
Chem. Vol 15 (8), 1994, 793-813.
Oberflächen
- M.L. Connolly, J. Appl. Crystallogr., 1983,16,
548-558.
- M.L. Connolly, "Solvent-Accessible Surfaces of Proteins
and Nucleic Acids" Science, 1983, 221,
709-713.
- M.L. Connolly "Analytical Molecular Surface Calculation"
J. Appl. Crystallogr., 1983, 16, 548-558)
- F.M. Richards, "Areas, Volumes, Packing, and Protein Structure"
Annu. Rev. Biophys. Bio., 1977, 6, 151-176
- R. Corey, L. Pauling,"Molecular Models of Amino Acids"
Peptides and Proteins; Rev. Sci. Instr., 1953,
24, 612
- B. Lee, F.M. Richards, "The Interpretation of Protein Structures:
Estimation of Static Accessibility" J. Mol. Biol.,
1971, 55, 379-400
Interessante Websites
Software
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