GraphSite: Ligand Binding Site Classification with Deep Graph Learning.

ABSTRACT: The binding of small organic molecules to protein targets is fundamental to a wide array of cellular functions. It is also routinely exploited to develop new therapeutic strategies against a variety of diseases. On that account, the ability to effectively detect and classify ligand binding sites in proteins is of paramount importance to modern structure-based drug discovery. These complex and non-trivial tasks require sophisticated algorithms from the field of artificial intelligence to achieve a high prediction accuracy. In this communication, we describe GraphSite, a deep learning-based method utilizing a graph representation of local protein structures and a state-of-the-art graph neural network to classify ligand binding sites. Using neural weighted message passing layers to effectivel

SUBMITTER: Shi W 

PROVIDER: S-EPMC9405584 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature