New paper! Fast blind structural drug binding using geometry&deep learning.

Understanding how a small drug-like molecule attaches to a target protein is a core problem in drug discovery. By interacting with specific surface areas, drugs can change proteins' functions. 1/ Fast blind docking is important for applications such as virtual screening of millions of drugs against a given target, but also for rapid scans of the human proteome for drugs' possible side effects. 2/

EquiDock (spotlight at ICLR'22) has been recently covered by MIT News and we just made our code & pre-trained models publicly available! 1/

Code: github.com/octavian-ganea…

news.mit.edu/2022/ai-predic… We aim to do direct prediction of the complex, as opposed to previous computationally expensive methods. 2/