Large-Scale Annotation of Small-Molecule Libraries Using Public Databases.
The recent rapid expansion of the NIH PubChem database provides an opportunity to link existing biological data-bases with compound catalogs and provides relevant information that potentially could improve the information garnered from large-scale screening efforts. We will demonstrate an annotation pipeline based on integrating multiple databases. We will also discuss how annotations can be applied to in-house HTS databases in identifying signature biological inhibition profiles of interest and expediting the assay validation process. The automated an-notation of thousands of screening hits in batch is becoming feasible and has the potential to play an essential role in the hit-to-lead decision making process.