{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"submitter":["Smith Z"],"funding":["NIGMS NIH HHS"],"pubmed_abstract":["Identifying and discovering druggable protein binding sites is an important early step in computer-aided drug discovery but remains a difficult task where most campaigns rely on <i>a priori</i> knowledge of binding sites from experiments. Here we present a novel binding site prediction method called Graph Attention Site Prediction (GrASP) and re-evaluate assumptions in nearly every step in the site prediction workflow from dataset preparation to model evaluation. GrASP is able to achieve state-of-the-art performance at recovering binding sites in PDB structures while maintaining a high degree of precision which will minimize wasted computation in downstream tasks such as docking and free energy perturbation."],"journal":["bioRxiv : the preprint server for biology"],"pagination":["2023.07.25.550565"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10402091"],"repository":["biostudies-literature"],"pubmed_title":["Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention."],"pmcid":["PMC10402091"],"funding_grant_id":["R35 GM142719"],"pubmed_authors":["Vani BP","Strobel M","Tiwary P","Smith Z"],"additional_accession":[]},"is_claimable":false,"name":"Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention.","description":"Identifying and discovering druggable protein binding sites is an important early step in computer-aided drug discovery but remains a difficult task where most campaigns rely on <i>a priori</i> knowledge of binding sites from experiments. Here we present a novel binding site prediction method called Graph Attention Site Prediction (GrASP) and re-evaluate assumptions in nearly every step in the site prediction workflow from dataset preparation to model evaluation. GrASP is able to achieve state-of-the-art performance at recovering binding sites in PDB structures while maintaining a high degree of precision which will minimize wasted computation in downstream tasks such as docking and free energy perturbation.","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Jul","modification":"2025-04-04T01:25:57.243Z","creation":"2025-04-04T01:25:57.243Z"},"accession":"S-EPMC10402091","cross_references":{"pubmed":["37546775"],"doi":["10.1101/2023.07.25.550565"]}}