Method for predicting cytotoxicity of disinfection by-products
The invention discloses a method for predicting cytotoxicity of disinfection by-products, in particular to a method for predicting cytotoxicity of DBPs based on a machine learning algorithm by means of molecular structures and physicochemical properties of compounds. The method comprises the followi...
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Main Authors | , , , , , , , , , , |
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Format | Patent |
Language | Chinese English |
Published |
30.08.2022
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Subjects | |
Online Access | Get full text |
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Summary: | The invention discloses a method for predicting cytotoxicity of disinfection by-products, in particular to a method for predicting cytotoxicity of DBPs based on a machine learning algorithm by means of molecular structures and physicochemical properties of compounds. The method comprises the following steps: collecting cytotoxicity values of DBPs, and establishing a database; all the DBPs are converted into SMILES, and the SMILES is converted Calculating molecular fingerprints of all DBPs samples, and standardizing and normalizing sample data; constructing a toxicity prediction model based on multiple machine learning algorithms, and selecting an optimal model; after the SMILES expression of the to-be-detected DBPs is input, the predicted cytotoxicity value of the to-be-detected DBPs is directly output.
本发明公开了一种预测消毒副产物细胞毒性的方法,借助化合物分子结构和理化性质,利用基于机器学习算法预测DBPs细胞毒性的方法。所述方法流程包括:收集DBPs的细胞毒性值,建立数据库;将所有DBPs转化为SMILES;计算所有DBPs样本的分子指纹,对样本数据进行标准化、归一化;基于多种机器学习算法构建毒性预测模型,选出最优模型;输入待测DBPs的SMILES表达式后,直接输出待测DBPs的预测细胞毒性数值。 |
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Bibliography: | Application Number: CN202210680219 |