Bioinformatics and chemoinformatics approaches contribute to hit discovery, hit-to-lead optimization, safety profiling, and target identification and enhance our overall understanding of the health and disease states. A vast repertoire of computational methods has been reported and increasingly combined in order to address more and more challenging targets or complex molecular mechanisms in the context of large-scale integration of structure and bioactivity data produced by private and public drug research. This review explores some key computational methods directly linked to drug discovery and chemical biology with a special emphasis on compound collection preparation, virtual screening, protein docking, and systems pharmacology. A list of generally freely available software packages and online resources is provided, and examples of successful applications are briefly commented upon.
Taboureau, O., Baell, J. B., Fernandez-Recio, J., & Villoutreix, B. O. (2012). Established and emerging trends in computational drug discovery in the structural genomics era. Chemistry and Biology, 19(1), 29 - 41. https://doi.org/10.1016/j.chembiol.2011.12.007