We’ve been investigating deep learning-based protein-ligand docking methods which often claim to be able to generate ligand binding modes within 2Ã… RMSD of the experimental one. We found, however, this simple criterion can conceal a multitude of chemical and structural sins…
DeepDock attempted to generate the ligand binding mode from PDB ID 1t9b
(light blue carbons, left), but gave pretzeled rings instead (white carbons, right).
If you’re interested in assessing the structural quality and chemical validity of predicted binding modes (and conformations) of small molecules, you might like to read about one of our DPhil students 🤓 Martin Buttenschoen‘s work on PoseBusters on arXiv.
Martin has developed a pip-installable Python package that’s easy to use, with friendly documentation.
You can also hear Martin speak at the upcoming RSC CICAG and RSC BMRC’s 6th “AI in Chemistry” Symposium at Churchill College, Cambridge—and there’s still time to register…
As one of the Co-Chairs of the organizing committee, I’d like to thank AstraZeneca and OpenBioSim for sponsoring this year’s #AIChem23. We have a fantastic line-up of speakers and poster presenters for what promises to be another exciting meeting at the intersection of AI and Chemistry.
It’s worth mentioning four days after we posted our preprint on arXiv, another arXiv preprint describing very similar tool called PoseCheck—designed to check small molecules produced by structure-based deep generative AI models—was posted from Prof. Tom Blundell’s group.