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Molecular fingerprint-based machine learning assisted QSAR model development for prediction of ionic liquid properties

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收录情况: ◇ SCIE ◇ EI

机构: [1]Fourth Mil Med Univ, Xijing Hosp, Dept Pharm, Xian 710032, Peoples R China [2]Northwest Univ, Xian 3 Hosp, Dept Pharm, Affiliated Hosp, Xian 710018, Peoples R China [3]Wuhan Univ, Dept Urol, Wuhan Third Hosp Tongren Hosp, Wuhan 430071, Peoples R China
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关键词: Ionic liquid QSARs Machine learning Refractive index Viscosity

摘要:
Ionic liquids (ILs) have many applications in, for example, organic synthesis, batteries and drug delivery. In this study, molecular fingerprint (MF) was used to represent ionic liquids (ILs) and was combined with machine learning (ML) to develop quantitative structure-activity relationship (QSAR) models for predicting the refractive index and viscosity of ILs. To demonstrate the effectiveness of this approach, four datasets with different sizes containing different numbers of ILs' refractive indexes and viscosity, which were previously used to develop QSAR models by molecular descriptor (MD)-based method and group contribution method (GCM), were employed to develop QSAR models by MF-ML method. The results showed that the models developed by MF-ML showed comparative predictive performance with the MD-based method and GCM for these four datasets, but MF-ML can more quickly obtain the representations of IL within milliseconds. Moreover, the MF-ML models were interpreted by the recently developed shapely additive explanation (SHAP) method. The results showed that the models made the predictions based on the reasonable understanding of how different features affect the related properties of IL, thus building the trustworthiness of MF-ML models. This study offered a new approach with theoretical support to rapidly developing trustful QSAR models to predict the properties of ILs. (C) 2021 Elsevier B.V. All rights reserved.

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出版当年[2020]版:
大类 | 2 区 化学
小类 | 2 区 物理:原子、分子和化学物理 3 区 物理化学
最新[2025]版:
大类 | 2 区 化学
小类 | 2 区 物理化学 2 区 物理:原子、分子和化学物理
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出版当年[2019]版:
Q1 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Q2 CHEMISTRY, PHYSICAL
最新[2023]版:
Q1 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Q2 CHEMISTRY, PHYSICAL

影响因子: 最新[2023版] 最新五年平均 出版当年[2019版] 出版当年五年平均 出版前一年[2018版] 出版后一年[2020版]

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第一作者机构: [1]Fourth Mil Med Univ, Xijing Hosp, Dept Pharm, Xian 710032, Peoples R China
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