A <scp>QSAR</scp> Model for Predicting the Anti <scp>HIV</scp>‐1 Activity of <scp>TIBO</scp> Derivatives Using the Norm Indexes

Li, Lei; Yan, Fangyou; Xu, Xiangying; Jia, Qi; Wang, Qiang; Ma, Peisheng

doi:10.1002/bkcs.10804

Cited by 4 publications

(2 citation statements)

References 30 publications

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“…This paper was a continuation and development of our study on applying norm indexes to quantitative structure–activity relationship research for different physicochemical properties and biochemical activities about many kinds of compounds. Some models have been proposed to calculate the properties for general organic compounds and drugs, such as the aquatic toxicity for various narcotic pollutants, high affinity 5-HT 1A receptor ligands of arylpiperazine derivatives, β-cyclodextrin complex binding constants, and so forth. , In these works, the matrix norm indexes had been successfully used for predicting the toxicities and properties of diverse compounds. Here, some new norm indexes were proposed and further applied to describe the thermal conductivity of ILs at various temperatures and pressures.…”

Section: Introductionmentioning

confidence: 99%

Description of the Thermal Conductivity λ(T, P) of Ionic Liquids Using the Structure–Property Relationship Method

He¹,

Yan²,

Jia³

et al. 2017

J. Chem. Eng. Data

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Ionic liquids (ILs) have attracted much attention in the past few years for their distinctive properties. Thermal conductivity plays an important role in industrial applications. This work presents a linear model based on the norm-indexes to describe the relationship between ILs thermal conductivity and their structure as well as temperature and pressure. A total data set of 475 experimental thermal conductivity data points under a wide range of temperatures (273.15–355.07K) and pressures (0.1–20.0 MPa) for five types of ionic liquids containing ammonium, phosphonium, imidazolium, pyridinium, and pyrrolidinium were employed to train and test the model. The results revealed that this proposed method presented a good accuracy with high F of 1540, high R 2 of 0.984, and low AARD of 1.45%. In addition, the good results of 5-fold cross-validation, external validation, Y-randomization test, as well as applicability domain further illustrate the stability and reliability of this work. Accordingly, this norm-index based model could be adopted to estimate the thermal conductivity of diversified ionic liquids at variable temperature and pressure.

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Section: Introductionmentioning

confidence: 99%

Description of the Thermal Conductivity λ(T, P) of Ionic Liquids Using the Structure–Property Relationship Method

He¹,

Yan²,

Jia³

et al. 2017

J. Chem. Eng. Data

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“…Recently, a series of norm indexes descriptors had been proposed by our group, and had been used to successfully describe the quantitative structure-activity/property relationship of various organics including toxicological activity of heterocyclic compounds [10], the activity of anti-HIV reverse transcriptase inhibitors [11,12] and so on. Previous studies indicated that the proposed norm-index descriptors might be the general description of molecular structure.…”

Section: Introductionmentioning

confidence: 99%

Predicting Photo-degradation Rate of Sulfa Drugs by Using Norm Indexes-based QSPR Model

Ren¹,

Zhao²,

XiaoChen³

et al. 2017

dteees

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In order to describe the structure and photo-degradation property (by using the catalyst TiO 2 ) of sulfa drugs quantitatively, a QSPR model based on the norm indexes proposed in this work was developed, and our model was evaluated by some statistical parameters. Photo-degradation rate values of 8 sulfa drugs were tested firstly. And our model could give good predictive accuracy with low relative deviation values and high the squared correlation coefficient R 2 of 0.9642. In addition, the good results of leave one out cross-validation (Q 2 =0.9073) further illustrated the stability and reliability of this model. This study demonstrated that this model could describe the relationship of photo-degradation property and structure of sulfa drugs accurately. And this norm-indexes method might be valuable for the transfer and transformation assessment of environmental pollutants.

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QSAR models for describing the toxicological eﬀects of ILs against Staphylococcus aureus based on norm indexes

Yan

Jia

et al. 2018

Chemosphere

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A QSAR Model for Predicting the Anti HIV‐1 Activity of TIBO Derivatives Using the Norm Indexes

Abstract: As non-nucleoside reverse transcriptase inhibitors, tetrahydroimidazo [4,5,1-jk]

Cited by 4 publications

References 30 publications

Description of the Thermal Conductivity λ(T, P) of Ionic Liquids Using the Structure–Property Relationship Method

Description of the Thermal Conductivity λ(T, P) of Ionic Liquids Using the Structure–Property Relationship Method

Predicting Photo-degradation Rate of Sulfa Drugs by Using Norm Indexes-based QSPR Model

QSAR models for describing the toxicological eﬀects of ILs against Staphylococcus aureus based on norm indexes

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