PARAMETER BASED METHODS FOR COMPOUND SELECTION FROM CHEMICAL DATABASES

Two algorithms for the selection of subsets of compounds from chemical databases are presented and discussed. The first is designed to selec t representative subsets whilst the second is intended to select compo unds which cover the available property space. Both make use of calcul ated physicochemical parameters in contrast to more common methods bas ed on molecular fingerprints. This is an approach to molecular similar ity which has proved successful in the past. The methods are illustrat ed with examples and discussed.