Summary: Molecular Diversity, 4: 122, 1999.
© 1999 Kluwer Academic Publishers. Printed in the Netherlands.
Advances in diversity profiling and combinatorial series design
Dimitris K. Agrafiotis, James C. Myslik & F. Raymond Salemme
3-Dimensional Pharmaceuticals, Inc., 665 Stockton Drive, Exton, PA 19341, U.S.A.
Key words: analog design, combinatorial chemistry, experimental design, high throughput screening, QSAR, series
Rapid advances in synthetic and screening technology have recently enabled the simultaneous synthesis and
biological evaluation of large chemical libraries containing hundreds to tens of thousands of compounds, using
molecular diversity as a means to design and prioritize experiments. This paper reviews some of the most im-
portant computational work in the field of diversity profiling and combinatorial library design, with particular
emphasis on methodology and applications. It is divided into four sections that address issues related to molecular
representation, dimensionality reduction, compound selection, and visualization.
There is only atoms and space. The rest is opinion.
Diversity is a much sought after commodity these