Molecular fingerprints are broadly used in several applications of cheminformatics, including diversity analysis of compound data sets, similarity searching and ligand-based virtual screening. In this talk, we present progress on the recently developed concept of Database Fingerprints (DFP) including a statistical-based implementation (SB-DFP). As a case study we discuss SB-DFB based on Morgan Fingerprints and Molecular ACCess System (MACCS) keys. We present the ability of SB-DFP to describe database diversity and its performance on hit identification campaigns on different benchmarking compound datasets. We also introduce a new benchmarking dataset for ligand based virtual screening focused on epigenetic targets.

Statistical-based database fingerprint: Application in ligand-based virtual screening

256th National Meeting (2018)

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