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SYSTEMS AND METHODS FOR PREDICTING CARDIOTOXICITY OF MOLECULAR PARAMETERS OF A COMPOUND BASED ON MACHINE LEARNING ALGORITHMS
SYSTEMS AND METHODS FOR PREDICTING CARDIOTOXICITY OF MOLECULAR PARAMETERS OF A COMPOUND BASED ON MACHINE LEARNING ALGORITHMS
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机译:基于机器学习算法的化合物分子参数的心血管毒性预测系统和方法
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摘要
Systems and methods are provided for predicting cardiotoxicity of molecular parameters of a compound. A computer can provide as input to a machine learning algorithm the molecular parameters of the compound. The molecular parameters can include at least structural information about the compound. The machine learning algorithm can have been trained using respective molecular parameters of compounds known to have cardiotoxicity and of compounds known not to have cardiotoxicity. The computer can receive as output from the machine learning algorithm a representation of the predicted cardiotoxicity of each molecular parameter of at least a subset of the molecular parameters of the compound.
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