The reductionist way of “one gene-one disease-one drug” has made it difficult for the discovery of more effective drugs. In addition to conventional phenotypic and drug target screens, new methodologies may improve the drug design process, including ligand- and structure-based methods during the initial stages (Prathipati and Mizuguchi 2016).
The development of systems biology and “omics”-based technologies may help in such processes. High throughput (HTP) and multi-dimensional datasets with the focus on interactive networks may be useful for promoting the efficacy and decreasing the costs in drug discovery (Vandamme et al. 2014).
Some challenges in the applications of these approaches still need to be solved in the rational drug design, including the integration and organization of different systems biology data types. These data types include the important entities (such as drugs) and attributes, as well as and the relationships among them (Prathipati and Mizuguchi 2016). In addition, data models, knowledge representation, and analysis tools are also important technical issues.
Prathipati P, Mizuguchi K. Systems Biology Approaches to a Rational Drug Discovery Paradigm. Curr Top Med Chem. 2016;16(9):1009-25.
Vandamme D, Minke BA, Fitzmaurice W, Kholodenko BN, Kolch W. Systems biology-embedded target validation: improving efficacy in drug discovery. Wiley Interdiscip Rev Syst Biol Med. 2014 Jan-Feb;6(1):1-11. doi: 10.1002/wsbm.1253.