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Updated: Jun 29, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
Published on: April 13, 2022
A synthon approach to artificial chemistry
1SWITCH Laboratory, Vrije Universiteit Brussel, Brussels, Belgium. tlenaert@vub.ac.be
Abstract:
A coevolutionary model is discussed that incorporates the logical structure of constitutional chemistry and its kinetics on the one hand and the topological evolution of the chemical reaction network on the other hand. The motivation for designing this model is twofold. First, experiments that are to provide insight into chemical problems should be expressed in a syntax that remains as close as possible to real chemistry. Second, the study of physical properties of the complex chemical reaction networks requires growing models that incorporate features realistic from a biochemical perspective. In this article the theory and algorithms underlying the coevolutionary model are explained, and two illustrative examples are provided. These examples show that one needs to be careful in making general claims concerning the structure of chemical reaction networks.
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