Abstract
“Computer-Aided Synthesis Planning” (CASP) is a special and important branch of computer chemistry. At present there are different theoretical and methodological approaches for solving the problems connected with the development of practicable programs. CASP-systems can be knowledge-, logic- or rule-oriented, and they can work with a backward- (retrosynthetic) or forwardstrategy. A further difference is, whether they operate in batch-or dialogue-mode.
In this paper the fundamental principles and some advantages and disadvantages are discussed. Moreover, the “RDS”-program, developed at the Academy of Sciences of GDR and tested, improved and used in VEB CKB, is described in some detail.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
List of References
M.A. Sharaf, D.L. Illman And B.R. Kowalski, “Chemometrics”, J. Wiley, New York (1986).
B. Adler, “Computerchemie”, VEB Deutscher Verlag fur Grundstoffindustrie, Leipzig (1986).
R. Franke, “Theoretical Drug Design”, Elsevier Sci. Publ. B.V., Amsterdam (1983).
a) C. Tosi, R. Scordamaglia, L. Barino, G. Ranghino, R. Fusco and L. Caccianotti, Chim. Ind. (Milan) 69 (1-2), 68 (1987); b) T. Gund and P. Gund, Mol. Struct. Energ., 319 (1987).
R. Moll, P. Kemter, U. Lindner, D. Schoenfelder and A. Weise, Chem. Techn. (Leipzig), in press.
E.J. Corey, Quart. Rev. 25, 455 (1971).
J. Gasteiger, Chim. Ind. (Milan) 64, 714 (1982).
J.H. Winter, “Chemische Syntheseplanung”, Springer Verlag, Heidelberg (1982).
C. Trombini, Chim. Ind. (Milan) 69 (5), 82 (1987), and literature cited therein.
E. Fontain and I. Ugi, Chem. Letters, 37 (1987).
E.J. Corey, A.K. Long and S.D. Rubenstein, Science 228, 408 (1985).
P. Gund, E.J.J. Grabowski, D.R. Hoff, G.M. Smith, J.D. Andose, J.B. Rhodes and W.T. Wipke, J. Chem. Inf. Comp. Sci. 20, 88 (1980).
H. Gelernter, S.S. Bhagwat, D.L. Larsen and G.A. Miller, in “Computer Applications in Chemistry” (S.R. Heller and R. Potenzone, Eds.), p. 35f, Elsevier Sci. Publ. B.V., Amsterdam (1983).
J.E. Dubois, C. Mercier and A. Panaye, Acta Pharm. Yugosl. 36, 135 (1986).
A.J. Gushurst and W.L. Jorgensen, J. Org. Chem. 51, 3513 (1986), and literature cited therein.
I. Ugi, J. Bauer, J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum and W. Schubert, Angew. Chemie 91, 99 (1979).
J. Gasteiger, M.G. Hutchings, B. Christoph, L. Gann, C. Hiller, P. Loew, M. Marsili, H. Saller and K. Yuki, Topics Curr. Chem. 137, 19 (1987).
J. Bauer, R. Herges, E. Fontain and I. Ugi, Chimia 39, 43 (1985).
C. Jochum, J. Gasteiger and I. Ugi, Angew. Chemie 92, 503 (1980).
A. Weise and H.G. Scharnow, Z. Chemie 19, 49 (1979).
G. Westphal, A. Klebsch, A. Weise, U. Sternberg and A. Otto, Z. Chemie 17, 295 (1977).
R. Moll and A. Weise, unpublished results.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1989 Kluwer Academic Publishers
About this paper
Cite this paper
Moll, R. (1989). General Aspects of Computer-Aided Synthesis Planning. In: Tosi, C. (eds) Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry . Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2599-1_15
Download citation
DOI: https://doi.org/10.1007/978-94-009-2599-1_15
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-7673-9
Online ISBN: 978-94-009-2599-1
eBook Packages: Springer Book Archive