Future directions for drug transporter modelling.

摘要: Since the late 1980s computational methods such as quantitative structure-activity relationship (QSAR) and pharmacophore approaches have become more widely applied to assess interactions between drug-like molecules transporters, starting with P-glycoprotein (P-gp). Identifying that interact P-gp other transporters is important for drug discovery, but it normally ascertained using laborious in vitro vivo studies. Computational QSAR models can be used screen commercial databases of rapidly suggest those likely bind substrates or inhibitors transporters. These predictions then readily verified vitro, thus representing a efficient route screening. Recently, application this approach has seen identification new several The successful particular predict transporter binding accurately represents way anticipate drug-drug novel from molecular structure. may also see incorporation future pharmacokinetic-pharmacodynamic improve effects patients. implications early assessment activity, current advances QSAR, development these systems-based will discussed.