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. 2015 Jul 28:6:157.
doi: 10.3389/fphar.2015.00157. eCollection 2015.

Computational polypharmacology comes of age

Giulio Rastelli  1 , Luca Pinzi  1
Affiliations

Computational polypharmacology comes of age

Giulio Rastelli et al. Front Pharmacol. .
No abstract available

Keywords: drug design; drug discovery; molecular modeling; multitarget ligands; polypharmacology.

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Figures

Figure 1
Figure 1
Computational approaches useful for predicting polypharmacology. Statistical data analysis and bioinformatics, ligand-based, and structure-based approaches can be applied either singularly or in combination, to take advantage of the peculiar features and strengths of each approach. The lower part of the figure shows three different proteins (A–C) interacting with the same ligand, and highlights that the final pharmacological effect of the ligand is the result of synergistic effects arising from interaction with all targets.
See this image and copyright information in PMC

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