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Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

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Graph-based Automated Macro-Molecule Assembly.

Florian Spenke¹, Bernd Hartke¹

¹Institute for Physical Chemistry, Christian-Albrechts-University, Olshausenstrasse 40, Kiel 24098, Germany.

Journal of Chemical Information and Modeling

|August 8, 2022

Summary

This summary is machine-generated.

A new algorithm assembles molecular frameworks from fragments. This computational tool aids in designing complex structures for applications like host-guest chemistry and catalysis.

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Area of Science:

Computational chemistry
Materials science
Supramolecular chemistry

Background:

Designing complex molecular architectures is challenging.
Automated methods are needed for efficient synthesis of novel frameworks.

Purpose of the Study:

To present a general algorithm for assembling molecular frameworks.
To demonstrate the algorithm's capability in creating diverse structures and its potential applications.

Main Methods:

Input: molecular fragment database and target template graph.
Algorithm: automatic assembly of fragments based on user-defined connection rules.
Testing: generation of abstract shapes, host-guest complexes, and pathways to catalysis.

Main Results:

Successful assembly of chemically reasonable molecular frameworks.
Demonstration of creating closed-loop shapes.
Exploration of applications in host-guest chemistry and catalysis.

Conclusions:

The algorithm provides a versatile platform for constructing molecular frameworks.
Post-assembly modifications enable tuning of properties, facilitating rational catalyst design.