METHODS FOR PROVIDING INFORMATION FOR AN INHIBITION PREDICTION OF HERG CHANNEL

摘要

PURPOSE: A method for providing information of predicting hERG channel is provided to improve accuracy of hERG suppression and to remove unbalance of data. CONSTITUTION: A method for providing information of predicting hERG channel comprises: a step of colleting structure of compound having characteristic of suppressing hERG channel; a step of classifying active and inactive compounds based on activation value of suppressing hERG channel; and a step of selecting final descriptor by parameters optimization and genetic algorithm. The method is performed by ensemble model in a ratio of activation:inactivation=1:1.