Common‐sense reasoning cast over D–U model in simulation of chemical reactions
Grażyna Nowak · International Journal of Quantum Chemistry · 2001
Abstract The Ugi–Dugundji model of chemistry has been commonly applied as a mathematical tool aimed at the unrestricted prediction of the behavior of chemical objects. In the computer simulation of chemical reactions, it enables us to generate, for a given set of reagents, a mathematically complete product space, and therefore it can predict new unprecedented reactions. However, the principal drawback of this model is connected to the enormous solution space, which comprises all mathematically conceivable chemistry featuring very low reliability. For this reason, in the CSB system, the course of the chemical reaction generation is controlled through the examination and evaluation of reaction centers (i.e., reactive atoms and bonds) in reacting molecules. The resulting products space is determined by a set of recognized reaction centers and a set of schemes transforming these reaction centers in substrate/product molecules. In this article, the progress in the developed strategy is discussed, concerning the application of different methods for acquiring rules required to infer reaction sites. As a working example, the search for structure–reactivity correlations and the resulting product space are presented for a set of test structures. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 282–289, 2001