In silico methods for predicting drug–drug interactions with cytochrome P-450s, transporters and beyond

  • Ni Ai, Xiaohui Fan, Sean Ekins
  • Advanced Drug Delivery Reviews, June 2015, Elsevier
  • DOI: 10.1016/j.addr.2015.03.006

Computational drug-drug interaction prediction

What is it about?

A review on computational approaches for predicting drug-drug interactions with cytochrome P450s and transporters. We summarize a large body work over the last decade or so. We describe pharmacophore, machine learning, protein-based modeling, hybrid approaches, informatics driven approaches, physiological based pharmacokinetics modeling.

Why is it important?

We describe common computational approaches, and some of the models that have been built with various machine learning approaches. We also mention the prediction of interactions with Traditional Chinese Medicines. Several tables describe web servers for predicting drug-drug interactions


Dr Sean Ekins
Collaborations in Chemistry

In over a decade the number of publications describing computational prediction of drug drug interactions has been quite extensive. We suggest there are still gaps where the knowledge is pretty limited and the accessibility of some models is limited.

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The following have contributed to this page: Dr Sean Ekins