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Updated: Jul 25, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
Published on: April 13, 2022
Computational methods in molecular diversity and combinatorial chemistry
1Abbott Laboratories, Abbott Park, IL 60064-3500, USA. mark.bures@abbott.com
Abstract:
Molecular diversity, combinatorial chemistry and automated synthesis are helping usher in a new age in medicinal chemistry. The tools and practices of computational chemistry and molecular modeling are rising to the challenges and opportunities presented by the current trends in drug discovery and design. Recent advances include a number of new and meaningful measures of molecular diversity and the use of genetic algorithms to help design diverse libraries.
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