A multilayer dynamic perturbation analysis method for predicting ligand-protein interactions.

ABSTRACT:

Background

Ligand-protein interactions play a key role in defining protein function, and detecting natural ligands for a given protein is thus a very important bioengineering task. In particular, with the rapid development of AI-based structure prediction algorithms, batch structural models with high reliability and accuracy can be obtained at low cost, giving rise to the urgent requirement for the prediction of natural ligands based on protein structures. In recent years, although several structure-based methods have been developed to predict ligand-binding pockets and ligand-binding sites, accurate and rapid methods are still lacking, especially for the prediction of ligand-binding regions and the spatial extension of ligands in the pockets.

Results

In this paper, we propo

SUBMITTER: Gu L 

PROVIDER: S-EPMC9628359 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature