Definition of an optimal subset of organic substituents. Interactive visual comparison of various selection algorithms.

Selection of a subset of molecules that should represent the whole structur al and physicochemical space of the original pool is a problem frequently n eeded in various areas of chemistry including QSAR analysis, combinatorial synthesis and rational purchase of molecules for screening. This led to the development of a large number of various selection techniques. This contri bution compares results of eight selection algorithms on a "classical" prob lem, namely selection of a representative subset of organic substituents ba sed on their physicochemical properties. A Java applet is included, enablin g interactive visual comparison of different selection methods.