Project: A map of every binding site in the human body
Challenge Space
Environment Challenge
Prinicipal Investigator(s) and team names
Dr Darren Fayne (PI), Dr Ant Chubb, Muzammil Kabier, Alex Pegeeva
Collaborating Institutions
Molecular Design Group, School of Chemical Sciences and DCU Life Sciences Institute (LSI)
Funding support
Research Ireland
Project start date
2026
End date
Current
Problem
Exposome research can now describe with real precision what people are exposed to. What it usually cannot say is what an exposure does at the molecular level: which human protein a given chemical binds, and therefore which biological process is being perturbed.
Without that link, monitoring data cannot be converted into hazard prediction, and every newly detected substance starts from nothing.
Background
The group holds a Research Ireland award to build the Human Pocketome Pharmacophore, a systematic description of every place in the human proteome where a small molecule could bind. Each site is recorded not as a picture but as a signature of the chemistry it demands, which makes the whole collection searchable.
A catalogue on this scale has only recently become possible, because protein structure prediction now covers proteins that have never been crystallised. The work is carried out by a senior postdoctoral researcher and two PhD students, and the atlas is being released openly.
Solution
The atlas was designed for drug discovery, where it answers questions about selectivity and off-target effects early enough to matter. The same resource answers the exposome question in reverse.
Given a chemical detected in the environment, the atlas can be searched for every human site whose chemistry would accept it, returning a ranked list of candidate targets and so a set of testable hypotheses about mechanism.
Developing that application, in partnership with environmental monitoring and toxicology groups in the Institute, is an active interest of the group and a natural extension of work already funded and under way.