title: Computational models for predicting the interaction with ABC transporters.
abstract: There is strong evidence that ATP-binding cassette (ABC) transporters play a critical role in the pharmacokinetic and pharmacodynamic properties of many drugs and xenobiotics. Due to their pharmacological role, several computational approaches have been developed to understand and predict the interaction between ABC transporters and their ligands. Here, we provide an overview of the current state of the art of the ligand-based models that, derived from the transport and inhibitory activities of a set of ligands, have been published for ABC transporters.
authors.forename: Marta
authors.initials: M
authors.lastname: Pinto
authors.forename: Daniela
authors.initials: D
authors.lastname: Digles
authors.forename: Gerhard F
authors.initials: GF
authors.lastname: Ecker
mesh_terms: D018528:ATP-Binding Cassette Transporters / Q000737:chemistry / Q000378:metabolism*; D000818:Animals; D019295:Computational Biology / Q000379:methods*; D005544:Forecasting; D006801:Humans; D008024:Ligands; D008954:Models, Biological; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D013379:Substrate Specificity; D015262:Xenobiotics / Q000737:chemistry / Q000493:pharmacokinetics
chemical_list: D018528:ATP-Binding Cassette Transporters; D008024:Ligands; D004364:Pharmaceutical Preparations; D015262:Xenobiotics