MOLEonline: a web-based tool for analysing channels, tunnels and pores (2025 update)

Varování

Publikace nespadá pod Ústav výpočetní techniky, ale pod Středoevropský technologický institut. Oficiální stránka publikace je na webu muni.cz.

Autoři	RAČEK Tomáš VEĽKÝ Dušan BUČEKOVÁ Gabriela SCHINDLER Ondřej HUTAŘOVÁ VAŘEKOVÁ Ivana ŠPAČKOVÁ Anna BAZGIER Václav BERKA Karel SVOBODOVÁ Radka
Rok publikování	2025
Druh	Článek v odborném periodiku
Časopis / Zdroj	BIOINFORMATICS
Fakulta / Pracoviště MU	Středoevropský technologický institut
Citace
www	https://academic.oup.com/bioinformatics/advance-article/doi/10.1093/bioinformatics/btaf486/8246808
Doi	https://doi.org/10.1093/bioinformatics/btaf486
Popis	MOLEonline is an interactive, web-based tool designed to detect and analyse channels (pores and tunnels) within protein structures. The latest version of MOLEonline addresses the limitations of its predecessor by integrating the Mol* viewer for visualisation and offering a streamlined, fully interactive user experience. The new features include colouring tunnels in the 3D viewer based on their physicochemical properties. A 2D representation of the protein structure and calculated tunnels is generated using 2DProts. Users can now store tunnels directly in the mmCIF file format, facilitating sharing via the community-standard FAIR format for structural data. In addition, the ability to store and load computation settings ensures the reproducibility of tunnel computation results. Integration with the ChannelsDB 2.0 database allows users to access precomputed tunnels.
Související projekty:	Cell*: a web platform for visualization, modelling and dynamics of organelle- and cell-sized structures ELIXIR-CZ: Česká národní infrastruktura pro biologická data