Computational Modeling to Accelerate the Identification of Substrates and Inhibitors for Transporters That Affect Drug Disposition

We have seen an increased use of computational approaches to predicting drug interactions with human transporters that affect drug disposition and may lead to toxicity. These predominantly ligand‐based methods use limited experimental data but provide new insights into structure–activity relationships (SARs). The promiscuity of ligand interaction with transporters represents a challenge to computational methods. Development of models capable of identifying new transport substrates and unwanted drug–drug interactions requires novel applications of current computational methods. Clinical Pharmacology & Therapeutics (2012); 92 5, 661–665. doi:10.1038/clpt.2012.164