ArticleJournal of cheminformatics2026
Lignonaut: designing diverse combinatorial libraries for the exploration and annotation of lignin oligomer spaces.
Article in Journal of cheminformatics, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Lignins are a polymeric, renewable resource with remarkable structural diversity. Research is being conducted into the valorisation of lignins into value-added products. The absence of experimental libraries, in particular for process-modified oligomers, hampers analytical feedback to these valorisation efforts. Stochastic methods for generating libraries in-silico have been proposed, but were not designed for use with popular techniques such as high-resolution mass spectrometry. To resolve this, we developed Lignonaut, which is a toolkit for designing lignin libraries through virtual combinatorial synthesis. To ensure high interpretability we also developed new, diversity-oriented nomenclature for lignin oligomers, upon which an efficient SMILES translation algorithm could be built. Libraries of up to 10
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