Making Transporter Models for Drug-Drug Interaction Prediction Mobile.

ABSTRACT: The past decade has seen increased numbers of studies publishing ligand-based computational models for drug transporters. Although they generally use small experimental data sets, these models can provide insights into structure-activity relationships for the transporter. In addition, such models have helped to identify new compounds as substrates or inhibitors of transporters of interest. We recently proposed that many transporters are promiscuous and may require profiling of new chemical entities against multiple substrates for a specific transporter. Furthermore, it should be noted that virtually all of the published ligand-based transporter models are only accessible to those involved in creating them and, consequently, are rarely shared effectively. One way to surmount this is to make

SUBMITTER: Ekins S 

PROVIDER: S-EPMC4576675 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature