Preliminary Exploration of Improving Predictive Capability of Three Dimensional Quantitative Structure Activity Relationship Models

TAN Jianjun; MEN Jingrui; SUN Hongliang; HE Liqun; ZHANG Yiping

doi:10.11936/bjutxb2017040020

Journal of Beijing University of Technology > 2018 > 44(1): 151-160. > DOI: 10.11936/bjutxb2017040020

TAN Jianjun, MEN Jingrui, SUN Hongliang, HE Liqun, ZHANG Yiping. Preliminary Exploration of Improving Predictive Capability of Three Dimensional Quantitative Structure Activity Relationship Models[J]. Journal of Beijing University of Technology, 2018, 44(1): 151-160. DOI: 10.11936/bjutxb2017040020

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Preliminary Exploration of Improving Predictive Capability of Three Dimensional Quantitative Structure Activity Relationship Models

College of life science and Bioengineering, Beijing University of Technology, Beijing 100124, China

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Received Date: April 12, 2017
Available Online: August 03, 2022
Published Date: January 09, 2018

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Abstract

Abstract

To solve the problem that the three-dimensional quantitative structure-activity relationship (3D-QSAR) model is not ideal when using the model to predict the biological activity of the new compounds, two new consensus models were established to improve the prediction ability of the model. A different weight to each submodule (named weighted consensus model, WCM) was added to one of the consensus models. In order to construct WCM, multiple linear regression (MLR) methods were used to calculate different weight coefficients for each submodule. Another consensus model was constructed from the average of the predicted values for each sub-model obtained in the literature (named average consensus model, ACM). Results show that the consensus model can improve the prediction ability when 0.5 < q² ≤ 0.8, but it can't improve the 3D-QSAR model's prediction ability when q² > 0.8. This result can help to improve the prediction of the model and the design of new high activity inhibitors.
- 3D-QSAR,
- consensus model,
- weighted consensus modeling,
- average consensus modeling

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References (86)

References

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Preliminary Exploration of Improving Predictive Capability of Three Dimensional Quantitative Structure Activity Relationship Models