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- W2953158082 abstract "The human ether-a-go-go-related gene (HERG) protein forms the ion channel responsible for the rapidly acting delayed rectifier potassium current, IKr, and its blockade is a significant contributor to prolongation of the QT interval. Using descriptors which have clear physicochemical meanings and are familiar to medicinal chemists, we have carried out 2D-quantitative structure−activity relationship (2D-QSAR) studies on 104 HERG channel blockers with diverse structures collected from the literature, and we have formulated interpretable models to guide chemical-modification studies and virtual screening. Statistically significant descriptors were selected by a genetic algorithm, and the final model included the octanol/water partition coefficient, topological polar surface area, diameter, summed surface area of atoms with partial charges from −0.25 to −0.20, and an indicator variable representing the experimental conditions. The statistics were r = 0.839, r2 = 0.704, q2 = 0.671, s = 0.763, and F = 46.6. The ..." @default.
- W2953158082 created "2019-06-27" @default.
- W2953158082 creator A5046338027 @default.
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- W2953158082 date "2006-08-01" @default.
- W2953158082 modified "2023-09-27" @default.
- W2953158082 title "Quantitative Structure—Activity Relationship Studies on Inhibition of HERG Potassium Channels." @default.
- W2953158082 cites W2147312537 @default.
- W2953158082 doi "https://doi.org/10.1002/chin.200631205" @default.
- W2953158082 hasPublicationYear "2006" @default.
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