Reliability of AlphaFold2 Models in Virtual Drug Screening: A Focus on Selected Class A GPCRs.

ABSTRACT: Protein three-dimensional (3D) structure prediction is one of the most challenging issues in the field of computational biochemistry, which has overwhelmed scientists for almost half a century. A significant breakthrough in structural biology has been established by developing the artificial intelligence (AI) system AlphaFold2 (AF2). The AF2 system provides a state-of-the-art prediction of protein structures from nearly all known protein sequences with high accuracy. This study examined the reliability of AF2 models compared to the experimental structures in drug discovery, focusing on one of the most common protein drug-targeted classes known as G protein-coupled receptors (GPCRs) class A. A total of 32 representative protein targets were selected, including experimental structures of X-r

SUBMITTER: Alhumaid NK 

PROVIDER: S-EPMC11432040 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature