Predicting hERG activities of compounds from their 3D structures: Development and evaluation of a global descriptors based QSAR model

Published in: Journal, Article, Volume : 46, Issue : 2, Pages : 618-630

DOI : 10.1016/j.ejmech.2010.11.042

Author : Sinha, Nandita; Sen, Srikanta

Abstract : A QSAR based predictive model of hERG activity in terms of global descriptors’ has been developed and evaluated. The QSAR was developed by training 77 compounds covering a wide range of activities and was validated based on an external test set of 80 compounds using neural network method. Statistical parameters and examination of enrichment factor indicated the effectiveness of the present model. Randomization test demonstrated the robustness of the model and cross-validation test further validated the QSAR. Domain of applicability test indicated to the high degree of reliability of the predicted results. Satisfactory performance in classifying compounds into active’ and inactive’ groups was also obtained. The cases where the QSAR failed, the possible sources of errors have been discussed.