All about Prosculpt

by Ajasja Ljubetic

Prosculpt is an open-source library that encapsulates RFDiffusion, ProteinMPNN, AlphaFold2, and Rosetta into an easy-to-use workflow.

The input is a yaml file describing the problem and the output are the generated structure models and a table with metrics.

We have originally developed the pipeline to generate rigid connections between two protein domains, since there is a lot of tedious bookkeeping necessary (structures are renumbered etc..). We have since extended Prosculpt with all the capabilities of RFDiffusion (design of oligomers scaffolding, design of binders). For future work we will include Boltz and Chai predictions as well as incorporate LigandMPNN. We are also looking at implementing each step as a RosettaXML mover, which would give us much more flexibility.