Advances in diversity profiling and combinatorial series design

Rapid advances in synthetic and screening technology have recently enabled the simultaneous synthesis and biological evaluation of large chemical libr aries containing hundreds to tens of thousands of compounds, using molecula r diversity as a means to design and prioritize experiments. This paper rev iews some of the most important computational work in the field of diversit y profiling and combinatorial library design, with particular emphasis on m ethodology and applications. It is divided into four Sections that address issues related to molecular representation, dimensionality reduction, compo und selection, and visualization.