Compound optimization in drug design
SwissBioIsostere is a knowledgebase that provides information on more than 4.5 million molecular substructural replacements extracted from literature and that are useful for compound optimization in drug design. It provides a tool for replacements for a single substructure (e.g. an amide group) or a particular substructure of interest (e.g. carboxylic acid vs tetrazole).
Wirth, M., Zoete, V., Michielin, O., and Sauer, W.: SwissBioisostere: a database of molecular replacements for ligand design, Nucleic Acids Research (2013) 41 (D1), D1137-D1143. (PDF)
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