HERG Blockade Prediction by Combining Site Identification by Ligand Competitive Saturation and Physicochemical Properties.

ABSTRACT: Human ether-a-go-go-related gene (hERG) potassium channel is well-known contributor to drug-induced cardiotoxicity and therefore an extremely important target when performing safety assessments of drug candidates. Ligand-based approaches in connection with quantitative structure active relationships (QSAR) analyses have been developed to predict hERG toxicity. Availability of the recent published cryogenic electron microscopy (cryo-EM) structure for the hERG channel opened the prospect for using structure-based simulation and docking approaches for hERG drug liability predictions. In recent time, the idea of combining structure- and ligand-based approaches for modeling hERG drug liability has gained momentum offering improvements in predictability when compared to ligand-based QSAR practic

SUBMITTER: Goel H 

PROVIDER: S-EPMC9881610 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature