Dissimilarity-based algorithms for selecting structurally diverse sets of compounds.
This paper commences with a brief introduction to modern techniques for the computational analysis of molecular diversity and the design of combinatorial libraries. It then reviews dissimilarity-based algorithms for the selection of structurally diverse sets of compounds in chemical databases. Procedures are described for selecting a diverse subset of an entire database, and for selecting diverse combinatorial libraries using both reagent-based and product-based selection.
Willett
P
P
Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, United Kingdom. p.willett@sheffield.ac.uk
D000465:Algorithms; D016000:Cluster Analysis; D020650:Combinatorial Chemistry Techniques; D016208:Databases, Factual; D015195:Drug Design; D007202:Indicators and Reagents; D015394:Molecular Structure
D007202:Indicators and Reagents