AF3 inhibitor docking

AlphaFold 3 is 50% more accurate than the best traditional methods on the PoseBusters benchmark without needing the input of any structural information, making AlphaFold 3 the first AI system to surpass physics-based tools for biomolecular structure prediction.

Problems: PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences - Chemical Science (RSC Publishing) DOI:10.1039/D3SC04185A