{"doi":"10.1021/acs.jcim.3c01698","title":"Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention","abstract":"Identifying and discovering druggable protein binding sites is an important early step in computer-aided drug discovery, but it remains a difficult task where most campaigns rely on a priori knowledge of binding sites from experiments. Here, we present a binding site prediction method called Graph Attention Site Prediction (GrASP) and re-evaluate assumptions in nearly every step in the site prediction workflow from data set 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":"Journal of Chemical Information and Modeling","year":2024,"id":420211,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":35,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9541,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2024-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1161464,"name":"Michael Strobel","orcid":"0009-0000-3829-0048","position":1,"is_corresponding":false},{"id":564382,"name":"Bodhi P. Vani","orcid":"0000-0002-7747-279X","position":2,"is_corresponding":false},{"id":822212,"name":"Pratyush Tiwary","orcid":"0000-0002-2412-6922","position":3,"is_corresponding":false},{"id":864261,"name":"Zachary Smith","orcid":"0000-0003-0844-7942","position":0,"is_corresponding":true}],"reference_count":47,"raw_metadata":null,"created_at":"2026-07-19T01:57:25.777459Z","pmid":"38453912","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}