Computer Assisted Synthesis Planning

Program systems for computer-assisted organic synthesis (CAOS) have been under development since the early 1970s [27]. The program systems for computer-assisted synthesis planning can be subdivided into two groups information-oriented and logic-oriented systems [28]. 

Computer Assisted Synthesis Planning (CASP) Can predict precursor s need for synthesis as well as most likely metabolites... 

A computer-assisted process for solving problems. Setting out from a target, a path to potential starting points is searched in a backward direction. This method is used for computer-assisted synthesis planning to find suitable synthesis precursors or available starting materials. 

Computer Assisted Synthesis Planning and Reaction Simulation... 

CASP Computer Assisted Synthesis Planning (E, I, B) CHIRON CHlral synthON (1, SM)... 

The Standard Molecular Data (SMD) format is designed to provide such an integration tool on the basis of a file format. It has been developed in the course of the CASP project (Computer Assisted Synthesis Planning) which is run by a consortium of seven German and Swiss Chemical Companies (BASF, Bayer, Ciba-Geigy, Hoechst, E Merck, Hoffmann La Roche and Sandoz). The basis of this development was the Molfile format of the earlier SECS program (4) (Simulation and Evaluation of Chemical Synthesis). 

Computer-assisted synthesis and reaction planning in combinatorial chemistry. Perspectives in Drug Discovery and Design, 20, 245-264. 

Gasteiger, J., et al., Computer-Assisted Synthesis and Reaction Planning in Combinatorial Chemistry, Persp. Drug Discov. Design, 20, 1, 2000. 

Corey EJ, Wipke WT, Cramer RD, Howe WJ (1972) Computer-assisted synthetic analysis. Facile man-machine communication of chemical structure by interactive computer graphics, J Am Chem Soc 94/2 421 Wipke WT, Braun H, Smith G, Choplin F, SieberW (1977) SECS — Simulation and evaluation of chemical synthesis Strategy and planning, in Computer-assisted organic synthesis, Wipke WT, Howe WJ ed, ACS Symposium Series, p 98... 

This led further to preliminary computer assisted planning study of the synthesis of a variety of proteins, such as the A chain of insulin, by a combination of conventional peptide synthetic methods and stereoselective four component condensations which revealed that, for the latter, there are approximately 139,000,000 syntheses of the above-mentioned type, differing widely with respect to yield expectations andnumber of required steps. 12) Although it would be beyond the capabilities of the presently available advanced computers to generate and compare all of these conceivable pathways according to suitable criteria, it took only a few minutes of computing... 

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