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Updated: May 2, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Combinatorial chemistry by ant colony optimization
Jan A Hiss1, Michael Reutlinger, Christian P Koch
1ETH Zürich, Department of Chemistry & Applied Biosciences, Institute of Pharmaceutical Sciences, Vladimir-Prelog Weg 4, 8093 Zürich, Switzerland.
Background:
Prioritizing building blocks for combinatorial medicinal chemistry represents an optimization task. We present the application of an artificial ant colony algorithm to combinatorial molecular design (Molecular Ant Algorithm [MAntA]).
Results:
In a retrospective evaluation, the ant algorithm performed favorably compared with other stochastic optimization methods. Application of MAntA to peptide design resulted in new octapeptides exhibiting substantial binding to mouse MHC-I (H-2K(b)). In a second study, MAntA generated a new functional factor Xa inhibitor by Ugi-type three-component reaction.
Conclusion:
This proof-of-concept study validates artificial ant systems as innovative computational tools for efficient building block prioritization in combinatorial chemistry. Focused activity-enriched compound collections are obtained without the need for exhaustive product enumeration.
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