Computational methods in molecular diversity and combinatorial chemistry.
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.
Abbott Laboratories, Abbott Park, IL 60064-3500, USA. mark.bures@abbott.com
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D000465:Algorithms; D002625:Chemistry, Organic / Q000379:methods*; D015195:Drug Design; D008958:Models, Molecular; D015394:Molecular Structure; D015203:Reproducibility of Results; D012984:Software