Statistical-based database fingerprint: chemical space dependent representation of compound databases

摘要

BackgroundSimplified representation of compound databases has several applications in cheminformatics. Herein, we introduce an alternative and general method to build single fingerprint representations of compound databases. The approach is inspired on the previously published modal fingerprints that are aimed to capture the most significant bits of a fingerprint representation for a compound data set. The novelty of the herein proposed statistical-based database fingerprint (SB-DFP) is that it is generated based on binomial proportions comparisons taking as reference the distribution of “1” bits on a large representative set of the chemical space.