Towards the Bioassay Activity Landscape Modeling in Compound Databases
Keywords:Chemical space, chemoinformatics, drug discovery, molecular databases, Structure multiple Activity Similarity (SmAS) maps
AbstractPublic 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 of an in-house data set using a recently developed web-based public tool.
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