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The Emerging Chemical Patterns Applied in Predicting Human Toll-Like Receptor 8 Agonists

Abstract

Toll-Like Receptors (TLRs) are important pattern recognition receptors to human innate immunity, which can recognize pathogen-associated molecular patterns and initiate innate immune responses. As the receptor of single stranded RNA (ssRNA), Toll-Like Receptor 8 (TLR8) has the potential in the treatment of tumor, microbial infection, and inflammatory diseases. Herein, emerging chemical pattern (ECP) method was utilized to predict the key chemical patterns of TLR8 agonists. Based on the ECPs discovered, a robust and predictive ECP model was derived with the prediction accuracies of 83.3%, 81.0%, and 80.0% for 132 training samples, 79 validation samples, and 75 test samples, respectively. When applying the ECP model with molecular docking method, the hit rate of TLR8 agonists was greatly enhanced. Based on the results of ECP-based hierarchical cluster analysis and connolly surface analysis of TLR8 receptor, the results showed that H-bond, hydrophilic and hydrophobic potentials as well as the unbalanced degree in property distributions are very important for distinguishing the TLR8 agonists from non-agonists.

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Publication details

The article was received on 31 May 2018, accepted on 19 Sep 2018 and first published on 21 Sep 2018


Article type: Research Article
DOI: 10.1039/C8MD00276B
Citation: Med. Chem. Commun., 2018, Accepted Manuscript
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    The Emerging Chemical Patterns Applied in Predicting Human Toll-Like Receptor 8 Agonists

    S. Huang, H. Mei, D. Zhang, Y. Ren, K. MuliadiYeremia and X. Pan, Med. Chem. Commun., 2018, Accepted Manuscript , DOI: 10.1039/C8MD00276B

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