Towards the Bioassay Activity Landscape Modeling in Compound Databases

José Luis Medina-Franco, Jacob Waddell
2017 Journal of the Mexican Chemical Society  
Public compound databases annotated with biological activity are increasingly being used in drug discovery programs. A prominent example is of such databases is PubChem. Herein, we introduce an approach to systematically characterize the structure-bioassay activity 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 representation of the chemical space
more » ... f an in-house data set using a recently developed web-based public tool.
doi:10.29356/jmcs.v56i2.316 fatcat:63dckyhfhfhs3ezf3ukzeeoxyy