key: cord-0962266-fzbq8jnl
authors: Coulibaly, Fasséli
title: virusMED: your travel guide to the virus world
date: 2021-11-01
journal: IUCrJ
DOI: 10.1107/s2052252521011350
sha: 958fa516233669ac56b55ab8d57038cb984b731e
doc_id: 962266
cord_uid: fzbq8jnl

As we respond to viral epidemics and accelerate the discovery of new viruses, sifting through vast volumes of structural virology data could rapidly become an impossible task. virusMED is a curated atlas of metal/drug-binding and immunological hotspots in viral protein structures that provides a navigation guide for structure–function analysis and the development of antiviral strategies.

the PDB. This represents an average of over 180 articles and 2 new structures every day. Organizing, curating and providing visualization tools for this large amount of data is essential to extract the most relevant information in a format that will help generate novel insights [ Fig. 1(b) ].

virusMED provides an integrated portal to navigate through 7041 structures across 75 viral families. One can browse the database using several pre-set entry points or design specific searches to rapidly gain an overview of where and how metals and small molecules bind to a specific target. Many of these 'hotspots' will be important functionally and may represent targets for drug development. With drug repurposing in mind, the results can be filtered to focus only on known drugs found in Drugbank or those that are already FDA approved.

The same portal allows mapping of antigenic sites in viral proteins, providing a database of more than 5000 B-and T-cell epitopes for 329 individual proteins. These can be combined to determine the antigenic landscape of viral proteins, identify variants likely to escape vaccination or reveal targets for potent and broadly neutralizing epitopes.

As the database grows, future developments can be anticipated such as more complex visualization options and an integrated search engine allowing the comparison of new structures with known hotspots. Data on binding sites for other viral proteins and cellular factors accumulate rapidly (Goodacre et al., 2020; Gordon et al., 2020) and, while a huge task, would deserve a similar atlas. For now, there is little doubt that many in the structural virology community will adopt this tool to accelerate their research and facilitate the development of antiviral strategies. (a) virusMED is an atlas of hotspots present in viral proteins that correspond to metal binding sites, epitopes and drugs/small molecules. It is searchable by virus (not shown) and type of hotspot (top panel). Results are presented in a tabular form that can be filtered (middle panel) and mapped onto the 3D structure, providing context and a detailed view of the hotspot. (b) Schematic loosely based on a DIKW hierarchy. virusMED provides a navigation tool tailored to molecular virology that consolidates curated data available in various databases. This atlas is likely to facilitate research for viral families with a high volume of data, where expert analysis is time-consuming (coronaviruses, HIV, influenza viruses etc.). The dotted lines indicate possible future developments that will further integrate the individual atlases and facilitate comparative analysis (e.g. overlapping drug and epitope hotspots shown in green).

Fasséli Coulibaly virusMED: your travel guide to the virus world

Fasséli Coulibaly virusMED: your travel guide to the virus world 859