Recent advances in studying Toll-like receptors with the use of computational methods


Toll-like receptors (TLRs) are transmembrane proteins which recognise various molecular patterns and activate signalling that triggers the immune response. In this review, our goal was to summarise how, in recent years, various computational solutions contributed to a better understanding of TLRs, regarding both their function and mechanism of action. We updated the recent information about small-molecule modulators and expanded the topic towards next- generation vaccine design, as well as studies of the dynamic nature of TLRs. Also, we underlined problems which remain unsolved.

Version notes

An additional reference was added presenting the combination of computational and experimental approaches for the identification and understanding of the Zn binding to the TIR domain of TLR.


Supplementary material

Supplementary Table S1
Overview of human Toll-like receptors domains deposited in the Protein Data Bank. 
Supplementary Table S2
Chemical structures of the best hits (small-molecule agonists and antagonists) from the reviewed research papers.