SurfFold: a unified model for protein inverse folding by integrating surface and structural information.

ABSTRACT:

Motivation

Proteins play a crucial role in biological systems, and accurate protein sequence prediction is essential for applications such as drug discovery. Existing inverse folding models primarily rely on protein backbone structure information, overlooking the biochemical properties embedded in protein surface data that constrain its functionality, leading to limited prediction accuracy.

Results

We propose a novel inverse folding framework, SurfFold, which integrates both protein backbone structure and surface information for sequence prediction. Additionally, it incorporates side-chain structural information and its interaction with surface information. Then, we introduce a Representation alignment module to better fuze structure and surface Representations. Experimental

SUBMITTER: Li D 

PROVIDER: S-EPMC12857571 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature