Binding affinity prediction for protein-ligand complex using deep attention mechanism based on intermolecular interactions.

ABSTRACT:

Background

Accurate prediction of protein-ligand binding affinity is important for lowering the overall cost of drug discovery in structure-based drug design. For accurate predictions, many classical scoring functions and machine learning-based methods have been developed. However, these techniques tend to have limitations, mainly resulting from a lack of sufficient energy terms to describe the complex interactions between proteins and ligands. Recent deep-learning techniques can potentially solve this problem. However, the search for more efficient and appropriate deep-learning architectures and methods to represent protein-ligand complex is ongoing.

Results

In this study, we proposed a deep-neural network model to improve the prediction accuracy of protein-ligand complex b

SUBMITTER: Seo S 

PROVIDER: S-EPMC8576937 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature