Towards the Bioassay Activity Landscape Modeling in Compound Databases

Abstract

Public compound databases annotated with biological activ- ity are increasingly being used in drug discovery programs. A promi- nent example is of such databases is PubChem. Herein, we introduce an approach to systematically characterize the structure-bioassay ac- tivity relationships in PubChem using the concept of bioassay activity landscape. This strategy is general and can be applied to any data set screened across multiple bioassays. We also present a visual represen- tation of the chemical space of an in-house data set using a recently developed web-based public tool.