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igashov/DiffLinker: v1.0

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 15 Jan 2024Publisher:Zenodo

Authors: Ilia Igashov; Hannes Stärk;

doi: 10.5281/zenodo.10515727

igashov/DiffLinker: v1.0

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Abstract

Official implementation of DiffLinker, an Equivariant 3D-conditional Diffusion Model for Molecular Linker Design. Given a set of disconnected fragments in 3D, DiffLinker places missing atoms in between and designs a molecule incorporating all the initial fragments. Our method can link an arbitrary number of fragments, requires no information on the attachment atoms and linker size, and can be conditioned on the protein pockets.

Related Organizations

Massachusetts Institute of Technology
United States

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