Don’t miss out on the new weekend article! ‘SILVR: Guided Diffusion for Molecule Generation’ - this one is worth your attention.

The authors introduced a new method called selective iterative latent variable refinement (SILVR) for the generation of new molecules that fit into a binding site of a protein based on fragment hits. This approach was created for adapting a pre-trained model – the Equivariant Diffusion Model (EDM) to generate compounds similar to existing hits without training it specifically for this task. Denoising diffusion probabilistic models and EDM have shown promise in molecular generation (doi:10.1021/acs.jcim.3c00667).

Don’t forget that Chemspace provides a wide range of computational services including Fragment-Based Hit Discovery. We are going forward leaving classical fragment screening behind and introducing a new one - Crystal Structure First approach.

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