Evaluation of molecular similarity and molecular diversity methods using biological activity data.
This chapter reviews the techniques available for quantifying the effectiveness of methods for molecular similarity and molecular diversity, focusing in particular on similarity searching and on compound selection procedures. The evaluation criteria considered are based on biological activity data, both qualitative and quantitative, with rather different criteria needing to be used depending on the type of data available.
Willett
Peter
P
Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, United Kingdom.
D015394:Molecular Structure