Collection of bioactive reference compounds for focused library design

A collection of reference molecules for ligand-based library design was compiled from the recent scientific literature. Selected properties of this set of 4,236 drugs and drug candidates were analyzed and compared to previous studies. Lipophilicity and molecular weight distributions revealed a trend toward larger, more lipophilic molecules of newer drug candidates. Using the compound collection as a source of reference data, a method for visualization of molecule distributions in a pharmacophore space by self-organizing maps (SOM) was developed which can be used for virtual library design. Potential applications of this pharmacophore road map approach are discussed.