Application of 2D molecular fingerprints based on molecular similarity in visual screening
Qidong You · Zhongguo yaoke daxue xuebao · 2009
Molecular similarity is widely used in visual drug screening and QSAR/QSPR.It is known that the quality of a prediction model normally depends on the molecular descriptors that quantify structural features relevant to the properties of interest.Many molecular descriptors have been designed to capture the characteristics of structural information.Among them,molecular fingerprints could provide the most detailed description of molecular structures,as evidenced by the fact that they are routinely used and very efficient in the molecular similarity analysis.This paper reviews the recent progress in the application of 2D molecular fingerprints in visual drug screening.