Improving protein-ligand complex generation with force field guidance.
Lai Helen, Wang Tingyu, Sirelkhatim Hassan, +7 more·Journal of cheminformatics
Generative models based on diffusion and flow matching have recently been applied to structure-based drug design, but their outputs often include unrealistic protein-ligand interactions that do not obey the laws of physics. We present an energy guidance framework that incorporates a molecular mechanics force field (MMF…