Complementarity between public and commercial databases: new opportunities in medicinal chemistry informatics.

摘要: The last two years have seen a dramatic expansion in public cheminformatics, as exemplified by the approximate five-fold growth of PubChem from over 50 contributing data sources. Consequently, medicinal chemists who were hitherto limited to commercial databases now also access sources that they can download and/or query directly Web. range sources, particularly where link out structured bioinformatic and biological data, already offer utilities no equivalent. This work reviews compound content comparisons between selected capture bioactive content. We focused on those specify relationships compounds their protein targets. Our stringent filtering produced lower unique numbers than reported for individual thereby facilitated standardised resultant matrix shows pairwise comparison each database subsets. Overall, this showed an unexpected degree non-overlap, emphasising complementarity gained combining conclusion is supported Venn-type analysis GVKBIO, WOMBAT (both commercial) (public). These show not only overlap but case because different strategies source selection collection.