On the Representation of Combinatorial Libraries

摘要

Combinatorial chemistry exhibits both quantitative and qualitative differences from other fields of chemistry, posing unique challenges to data storage and communication within the field. The most striking feature is the sheer number of compounds that may be studied. It is possible to prepare more compounds in one library than exist in entire chemical registries, but the level of characterization may range from definitive analysis to computer prediction. More subtly, combinatorial synthesis demands definition of the relationships between compounds. There is a great difference between testing a mixture of one hundred compounds and testing the same set of compounds individually. Finally, as in any emerging field, the need for scientists to describe their work generates a new vocabulary. As terminology and structural representations develop on an ad hoc basis, the opportunities for confusion grow. As a multidisciplinary endeavor, combinatorial chemistry is particularly susceptible to this issue.