Computer-aided organic synthesis

Just as a researcher will perform a literature synthesis for a compound, there are computer programs for determining a synthesis route. These programs have a number of names, among them synthesis design systems (SDS) or computer-aided organic synthesis (CAOS) or several other names. 

CAOS (computer aided organic synthesis) a program for predicting a synthesis route... 

For both these reasons, a strategy based simply on literature searching is unlikely to be competitive with the best synthetic chemists, who would, of course, use the literature to aid their synthetic designs. It may seem, then, that organic synthesis will remain a skill in which computers cannot compete with humans for some considerable time to come. However, this is not necessarily so. 

Kimito Funatsu and Shinichi Sasaki, AIPHOS Computer-Aided Organic Synthesis Design, Kyoritsu Shuppan, Tokyo, 1994. 

A number of different systems have been developed to conduct computer-aided organic synthesis. Of these, one of the most extensive projects is LHASA ( 3 - 11). The method starts from a target molecule and derives a set of precursor molecules which can be expected to be converted to the target by one synthetic reaction or a simple sequence of reactions. Each precursor molecule so generated serves as the next target and the procedure is repeated, thus generating a tree of synthetic intermediates. Each precursor is somewhat simpler than its parent target molecule. 

For examples, see (a) Corey EJ (1971) Quart. Rev. 25 455 (b) Wipke WT, Howe WJ (eds) (1987) Computer-assisted organic synthesis (ACS Symposium Series 61) (c) Barone R, Chanon M (1986) In Vernin G, Chanon M (eds) Computer aids to chemistry. Ellis Horwood, Chichester... 

Kvasnicka V, Kratochvil M, Koca J (1987) Mathematical chemistry and the computer aided organic synthesis. Academia, Praha (in Czech)... 

For any problem of computer-aided organic synthesis, the quality and quantity of required data will vary, the most appropriate strategies may be different, but the questions central to the advancement of computer-aided chemical reasoning remain the same ... 

It is easy to see the appeal of computer aids to synthesis. Organic synthesis is complex in principle several thousand reactions could be applied in several steps to millions of potential starting materials in order to prepare a desired product j(2 3) The computer has the capability of extending the chemist s perception and memory, and of systematizing and organizing his synthetic knowledge. 

Strategy. A computer-aided approach to a problem in organic synthesis, e.g., in biomimetic chemistry or recombinant DNA. Strategies may be group oriented, nonoriented, or long range. 

Mehta, G., Barone, R., and Chanon, M., Computer-Aided Organic Synthesis — SESAM A Simple Program to Unravel Hidden Restructured Starting Materials Skeleta in Complex Targets, Eur. J. Org. Chem., 18, 1409, 1998. 

Smith, S. G. Computer-aided teaching of organic synthesis. J. Chem. Educ. 48, 727-729 (1971). 

Synthesis of DNTA-based PNI that are soluble in phenolic solvents and in some other organic solvents is described in [14]. Optimal PNI structures were determined by computer-aided design. As a result, 4,4 -diamino(diphenyl ether of resorcinol), 2,2-bis[4-(4-aminophenoxy) phenyl]propane (diamine A), 2,2-bis[4-(3-aminophenoxy)phenyl]propane, and 2,2-bis[4-(4-aminophenoxy)phenyl] hexafluoro-propane, were chosen as the DNTA comonomers. 

Siddiqui KA, Tiekink ERT (2013) A supramolecular synthon approach to aid the discovery of architectures sustained by C-H...M hydrogen bonds. Chemical Communications Matyska L, Koca J (1991) MAPOS a computer program for organic synthesis design based on synthon model of organic chemistry. J Chem Inf Comput Sci 31(3) 380-386 http //ivan.tubert.org/caos/caos.html.Accessed 17 Oct 2012... 

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