Enhancing GPCRdb with AI-Based Structure Annotation and Improved Ligand Interactions

PhD defence by Binghan Xiao

Assessment Committee

Associate professor Martin Gustavsson, Department of Biomedical Sciences, University of Copenhagen (Chairperson)
Dr Christian Munk, Novonesis
Dr Xavier Deupi, Paul Scherrer Institute PSI

Supervisors

Professor David Erik Gloriam
Associate Professor Albert Jelke Kooistra

Department

Department of Drug Design and Pharmacology

Graduate Programme

Pharmaceutical Sciences

Place

The defence is conducted as a hybrid defence.

To attend the defence in person:
Building: Building 20Ground floor, Room: U21,
Universitetsparken 2, 2100 København Ø

To attend the defence online:
Please follow the link to attend the defence online: Link
MeetingID, if relevant: -
Password, if relevant: 363986

Email address to gain access to the thesis: binghan.xiao@sund.ku.dk.
You will either receive a copy of the thesis or be informed where you can read a physical copy.
Recipients of copies of the thesis are not allowed to share or distribute it due to copyright compliance.

Short description of the thesis

More than a third of approved medicines act on G protein-coupled receptors (GPCRs), the proteins that let our cells sense hormones and neurotransmitters. As thousands of GPCR structures have been determined, the challenge has shifted from producing structures to making them useful. GPCRdb, an open online resource, turns them into reliable, searchable knowledge. This thesis modernises GPCRdb in three ways: an AI-assisted pipeline that annotates new structures while leaving uncertain cases to human experts, and which uncovered errors in existing records; a chemically informed method for identifying how drugs and signalling proteins bind receptors; and reproducible software that lets other scientists run the database themselves.