A novel 3D-QSAR model assisted by coefficient of variation method and its application in FQs’ modification

Han, Zhenzhen; Chen, Xinyi; Li, Guangzhu; Sun, Shuhai

doi:10.1007/s13738-020-02052-4

Cited by 9 publications

(5 citation statements)

References 54 publications

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“…There are several examples, which show that the combination of different in silico approaches, also called hybrid models, can lead to an even better understanding and prediction of certain properties. ,,, Data mining approaches like clustering could be used to identify similar molecules in a large data set for further usage of those molecules within one cluster for read-across approaches or the development of local (Q)SARs. There are also examples where the output of molecular docking with certain degrading enzymes was used to create 3D-(Q)SAR models . Sushko et al used a combination of (Q)SAR and MMPA approaches to find significant single point transformations that lead to a change in behavior based on the (Q)SAR prediction of a large chemical data set.…”

Section: In Silico Tools: Availability and Applicability For Bbdmentioning

confidence: 99%

“…There are also examples where the output of molecular docking with certain degrading enzymes was used to create 3D-(Q)SAR models. 93 Sushko et al 94 used a combination of (Q)SAR and MMPA approaches to find significant single point transformations that lead to a change in behavior based on the (Q)SAR prediction of a large chemical data set. This so-called "prediction-driven MMP analysis" helped to improve the usually poor interpretability of (Q)SAR models.…”

Section: ■ Different Approaches Of the Bbd Conceptmentioning

confidence: 99%

“…If information about potential degradation enzymes is available, it would also be an option to perform molecular docking to assess the potential biodegradability of the query chemical, as shown by Han et al, 93 who also incorporated the docking results of similar compounds into a local 3D-(Q)SAR model to gather even more information.…”

Section: Approachesmentioning

confidence: 99%

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Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches

Lorenz¹,

Amsel²,

Puhlmann

et al. 2021

ACS Sustainable Chem. Eng.

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To avoid adverse side effects of chemicals, pharmaceuticals, and their transformation products (TPs) in the environment, substances should be designed to fully mineralize in the environment at their end-of-life while ensuring a degree of stability as needed for their application. These considerations should be implemented at the very beginning of chemical’s and pharmaceutical’s design (Benign by Design, BbD) to meet requirements set by planetary boundaries and upcoming legal frameworks (e.g., “Chemicals Strategy for Sustainability towards a Toxic-Free Environment” by the European Commission (EC)). In silico tools are already being implemented in the drug discovery process and the assessment of chemicals and pharmaceuticals. The advantage of which is avoiding or at least minimizing animal testing and chemical waste due to experimental testing as well as reducing the time to market. However, in the literature, there are just a few examples of how in silico tools could be implemented in the BbD process. Therefore, this study suggests a workflow supporting practitioners designing new environmentally mineralizing chemicals and pharmaceuticals. This would also result in a much faster and less expensive process than starting with repetitive synthesis and subsequent experimental testing to improve the compounds’ properties.

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Section: In Silico Tools: Availability and Applicability For Bbdmentioning

confidence: 99%

Section: ■ Different Approaches Of the Bbd Conceptmentioning

confidence: 99%

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Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches

Lorenz¹,

Amsel²,

Puhlmann

et al. 2021

ACS Sustainable Chem. Eng.

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show abstract

“…A reasonable weighting must be assigned when considering multiple parameters. There are two main types of methods for assigning weights: subjective weighting methods [27,28] and objective weighting methods [29][30][31]. Different weighting methods have their own advantages and disadvantages.…”

Section: Introductionmentioning

confidence: 99%

A Method for Satellite Component Health Assessment Based on Multiparametric Data Distribution Characteristics

et al. 2023

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This research presents a novel data-based multi-parameter health assessment method to meet the growing need for the in-orbit health assessment of satellite components. This method analyzed changes in component health status by calculating distribution deviations and variation similarities in real-time operational data. Firstly, a single-parameter health state description method based on data distribution characteristics was presented. Secondly, the main health characteristic parameters were selected by mechanistic analysis and expert experience. The CRITIC method and the entropy weighting method were fused to assign reasonable weights and establish a multi-parameter component health assessment model. Then, the feasibility of a component health assessment algorithm based on data distribution characteristics was verified using real telemetry data from satellites. Finally, to verify the rationality of the presented health assessment algorithm, the results were compared with the pre-processed original data using empirical mode decomposition. The experimental results show that the method can accurately describe the change trend of the health status of the components. It proves that the method can be effectively used for the real-time health condition assessment and monitoring of satellite components.

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“…27 Studies have been conducted on the physical and chemical properties of FQ antibiotics using 3D-QSAR models. In particular, the genetic toxicity, 28 photodegradation, 29 biodegradability and spectral characteristics of FQs were studied by using single-effect or multiple-effects 3D-QSAR models of FQs. 30,31 However, the bidirectional selectivity of FQ bio-concentration and biometabolism has not been reported.…”

Section: Introductionmentioning

confidence: 99%

Designing and screening of fluoroquinolone substitutes using combined in silico approaches: biological metabolism–bioconcentration bilateral selection and their mechanism analyses

Han

et al. 2022

Green Chem.

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A novel 3D-QSAR model assisted by coefficient of variation method and its application in FQs’ modification

Cited by 9 publications

References 54 publications

Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches

Toward Application and Implementation of in Silico Tools and Workflows within Benign by Design Approaches

A Method for Satellite Component Health Assessment Based on Multiparametric Data Distribution Characteristics

Designing and screening of fluoroquinolone substitutes using combined in silico approaches: biological metabolism–bioconcentration bilateral selection and their mechanism analyses

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