A 3D-QSAR Study on a Novel Chromanol Class of IKs Potassium Channel Blockers

Abstract

Abstract: Aim and Method A novel three-dimensional quantitative structure-activity relationship (3D-QSAR) method, self-organizing molecular field analysis (SOMFA), was used to investigate the correlation between the molecular properties and a class of chromanol analogs as IKs blockers. Results The cross-validated correlation coefficient q² values (0.698) and non cross-validated correlation coefficient r² values (0.701) proved a good conventional statistical correlation. Conclusion The final SOMFA model has therefore good predictive activity for the further molecular design of chromanol IKs potassium channel blockers.

Key words: quantitative structure-activity relationship, quantitative structure-activity relationship, self-organizing molecular field analysis, self-organizing molecular field analysis, IKs potassium channel blockers, IKs potassium channel blockers, chromanol analogs, chromanol analogs

CLC Number:

R916

R916.1

Supporting:

DU Lü-pei, LI Min-yong, XIA Lin^*, YOU Qi-dong. A 3D-QSAR Study on a Novel Chromanol Class of I_Ks Potassium Channel Blockers[J]. .

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A 3D-QSAR Study on a Novel Chromanol Class of I_Ks Potassium Channel Blockers

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