GPCR Dock 2021

The registration and model submission of GPCR Dock 2021 are closed. We are currently in the process of analyzing the results, which will be announced on a symposium scheduled at 8:00 pm, April 13, 2022, Beijing Time (UTC+8). You can register for the symposium through the link. We will also send you the information about the symposium in a short time. Thank you for your patience.

This is the next generation of 3D protein structure prediction where the computational/AI field has not been able to predict where a ligand binds. DeepMind did a great job in CASP14, but has never accepted the challenge of predicting ligand placement in a protein structure.

GPCRs influence virtually every aspect of human physiology and about one-third of marketed drugs act through GPCRs. GPCR Dock is a world-wide blind competition that challenges researchers to predict 3D structures of GPCRs and their interactions with drug molecules at the atomic level. Previously, three GPCR Dock events were held, in 2008 [1], 2010 [2] and 2013 [3].

The registration is still open but we keep the deadline of model submission unchanged, which is 11:59 pm, Dec 15, 2021, PST (4:00 pm, Dec 16, 2021, Beijing Time. 8:00 am, Dec 16, 2021, UTC+0).

We release the sequences of 5 GPCRs and the smiles/sequences of their ligands to the participants through the registered emails. If you have registered before the registration deadline but have not received the targets, please check your spam folder.

For your convenience and to avoid ambiguity in modeling, we released all the protein sequences used to determine these structures, with the residues that have density highlighted in bold. We will only assess the accuracy of the receptor chain and the accuracy of the ligand docking.

The structure prediction and docking models will be evaluated by comparing to the experimentally determined structures which will be held confidential before the submission deadline.

We are looking forward to your performance!

GPCR Dock 2021 Organizers



References

[1] Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008. Nat Rev Drug Discov. 8, 455-463, 2009.

[2] Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment. Structure. 19, 1108-1126, 2011.

[3] Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges. Structure. 22, 1120-1139, 2014.