DOI: 10.1002/anie.199302011. Computer‐Assisted Solution of Chemical Problems—The Historical Development and the Present State of the Art of a New Discipline of Chemistry

Computer‐Assisted Solution of Chemical Problems—The Historical Development and the Present State of the Art of a New Discipline of Chemistry

10.1002/anie.199302011

Crossref journal-article

Wiley

Angewandte Chemie International Edition in English (311)

Abstract

AbstractThe topic of this article is the development and the present state of the art of computer chemistry, the computer‐assisted solution of chemical problems. Initially the problems in computer chemistry were confined to structure elucidation on the basis of spectroscopic data, then programs for synthesis design based on libraries of reaction data for relatively narrow classes of target compounds were developed, and now computer programs for the solution of a great variety of chemical problems are available or are under development. Previously it was an achievement when any solution of a chemical problem could be generated by computer assistance. Today, the main task is the efficient, transparent, and non‐arbitrary selection of meaningful results from the immense set of potential solutions—that also may contain innovative proposals. Chemistry has two aspects, constitutional chemistry and stereochemistry, which are interrelated, but still require different approaches. As a result, about twenty years ago, an algebraic model of the logical structure of chemistry was presented that consisted of two parts: the constitution‐oriented algebra of be‐ and r‐matrices, and the theory of the stereochemistry of the chemical identity group. New chemical definitions, concepts, and perspectives are characteristic of this logic‐oriented model, as well as the direct mathematical representation of chemical processes. This model enables the implementation of formal reaction generators that can produce conceivable solutions to chemical problems—including unprecedented solutions—without detailed empirical chemical information. New formal selection procedures for computer‐generated chemical information are also possible through the above model. It is expedient to combine these with interactive methods of selection. In this review, the Munich project is presented and discussed in detail. It encompasses the further development and implementation of the mathematical model of the logical structure of chemistry as well as the experimental verification of the computer‐generated results. The article concludes with a review of new reactions, reagents, and reaction mechanisms that have been found with the PC‐programs IGOR and RAIN.

Bibliography

Ugi, I., Bauer, J., Bley, K., Dengler, A., Dietz, A., Fontain, E., Gruber, B., Herges, R., Knauer, M., Reitsam, K., & Stein, N. (1993). ComputerâAssisted Solution of Chemical ProblemsâThe Historical Development and the Present State of the Art of a New Discipline of Chemistry. Angewandte Chemie International Edition in English, 32(2), 201â227. Portico.

Authors 11

Ivar Ugi (first)
Johannes Bauer (additional)
Klemens Bley (additional)
Alf Dengler (additional)
Andreas Dietz (additional)
Eric Fontain (additional)
Bernhard Gruber (additional)
Rainer Herges (additional)
Michael Knauer (additional)
Klaus Reitsam (additional)
Natalie Stein (additional)

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Dates

Type	When
Created	21 years, 7 months ago (Dec. 30, 2003, 5:07 p.m.)
Deposited	1 year, 10 months ago (Oct. 24, 2023, 7:02 p.m.)
Indexed	4 days, 13 hours ago (Aug. 21, 2025, 1:29 p.m.)
Issued	32 years, 6 months ago (Feb. 1, 1993)
Published	32 years, 6 months ago (Feb. 1, 1993)
Published Online	21 years, 8 months ago (Dec. 22, 2003)
Published Print	32 years, 6 months ago (Feb. 1, 1993)

Funders 0

None

BibTeX

@article{Ugi_1993, title={Computer‐Assisted Solution of Chemical Problems—The Historical Development and the Present State of the Art of a New Discipline of Chemistry}, volume={32}, ISSN={0570-0833}, url={http://dx.doi.org/10.1002/anie.199302011}, DOI={10.1002/anie.199302011}, number={2}, journal={Angewandte Chemie International Edition in English}, publisher={Wiley}, author={Ugi, Ivar and Bauer, Johannes and Bley, Klemens and Dengler, Alf and Dietz, Andreas and Fontain, Eric and Gruber, Bernhard and Herges, Rainer and Knauer, Michael and Reitsam, Klaus and Stein, Natalie}, year={1993}, month=feb, pages={201–227} }

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  "abstract": "<jats:title>Abstract</jats:title><jats:p>The topic of this article is the development and the present state of the art of computer chemistry, the computer\u2010assisted solution of chemical problems. Initially the problems in computer chemistry were confined to structure elucidation on the basis of spectroscopic data, then programs for synthesis design based on libraries of reaction data for relatively narrow classes of target compounds were developed, and now computer programs for the solution of a great variety of chemical problems are available or are under development. Previously it was an achievement when any solution of a chemical problem could be generated by computer assistance. Today, the main task is the efficient, transparent, and non\u2010arbitrary selection of meaningful results from the immense set of potential solutions\u2014that also may contain innovative proposals. Chemistry has two aspects, constitutional chemistry and stereochemistry, which are interrelated, but still require different approaches. As a result, about twenty years ago, an algebraic model of the logical structure of chemistry was presented that consisted of two parts: the constitution\u2010oriented algebra of be\u2010 and r\u2010matrices, and the theory of the stereochemistry of the chemical identity group. New chemical definitions, concepts, and perspectives are characteristic of this logic\u2010oriented model, as well as the direct mathematical representation of chemical processes. This model enables the implementation of formal reaction generators that can produce conceivable solutions to chemical problems\u2014including unprecedented solutions\u2014without detailed empirical chemical information. New formal selection procedures for computer\u2010generated chemical information are also possible through the above model. It is expedient to combine these with interactive methods of selection. In this review, the Munich project is presented and discussed in detail. It encompasses the further development and implementation of the mathematical model of the logical structure of chemistry as well as the experimental verification of the computer\u2010generated results. The article concludes with a review of new reactions, reagents, and reaction mechanisms that have been found with the PC\u2010programs IGOR and RAIN.</jats:p>",
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