The common quantitative model for the determination of multiple near infrared spectrometers

Liu, Jin Jin; Li, Bao Qiong; Zhai, Hong Lin; Li, Sha Sha

doi:10.1016/j.chemolab.2018.09.008

Cited by 4 publications

(1 citation statement)

References 41 publications

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“…Several image moment approaches have successfully contributed in the interdisciplinary fields for quantitative analysis, such as 3D spectra of fluorescence probes (Chen et al, ; Li et al, ), complex samples of NIR spectra (Liu et al, ), and multi‐set 1 H NMR (Luca et al, ). Discrete orthogonal moments such as Hahn moments, Krawtchouk moments, and Tchebichef image moments (TMs) have powerful feature encoding ability with no numerical approximation during computation due to their property of orthogonality in the image co‐ordinate space (See et al, ).…”

Section: Introductionmentioning

confidence: 99%

The activity prediction of indole inhibitors against HCV NS5B polymerase

Muhire

Zhai

et al. 2019

Chem Biol Drug Des

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Non-structural viral protein 5B (NS5B) is a viral protein in hepatitis C virus.Although various inhibitors against NS5B have been found, the activity prediction of similar untested inhibitors is still highly desirable. In this respect, the Tchebichef moments (TMs) calculated from the images of molecular structures were regarded as the independent variables while the inhibitory activity (pIC 50 ) was the dependent variable, and the predictive model was established by means of stepwise regression. The R-squared of leave-one-out cross-validation (Q 2 ) for the training set and the R-squared of prediction (R 2 p ) for external independent test set were 0.919 and 0.927, respectively. The obtained model was also evaluated strictly. Compared with the multivariate curve resolution with alternating least squares (MCR-ALS) and the QSAR approaches derived from the literature, the proposed method is more accurate and reliable. This study not only provides an effective approach to predict the biological activity of RNA replication's inhibitors, but also extends the QSAR modeling technique. K E Y W O R D Sbiological activity prediction model, hepatitis C virus, NS5B polymerase inhibitors, quantitative structure-activity relationship, Tchebichef image moments

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