The concept of big data has provided increased opportunities across multiple scientific disciplines, but has brought with it complications owing to complexity of its analysis.
A new Perspective piece from Ye Hu and Jürgen Bajorath at Rheinische Friedrich-Wilhelms-Universität (Bonn, Germany) discusses big data in terms of medicinal chemistry, specifically focusing on compound promiscuity analysis.
Furthermore, they go on to provide research data looking at promiscuity of compounds from ChEMBL, PubChem BioAssay and DrugBank. Analysis of these data demonstrated the importance of considering data complexity, heterogeneity and confidence criteria in big data-driven drug discovery.
"While the practice of medicinal chemistry is just beginning to experience big data phenomena, it is evident that big data will play an increasingly important role going forward," commented the authors. "More awareness of big data issues and potential caveats will still need to be raised to positively impact the field."
The full article is available free to read here.
Entering the ‘big data’ era in medicinal chemistry: molecular promiscuity analysis revisited
Ye Hu, Jürgen Bajorath
Future Science OA FSO179, doi:10.4155/fsoa-2017-0001 (2017).