{"id":"W4407868577","doi":"10.1007/s00044-025-03386-5","title":"An evaluation of spirooxindoles as blocking agents of SARS-CoV-2 spike/ACE2 interaction: synthesis, biological evaluation and computational analysis","year":2025,"lang":"en","type":"article","venue":"Medicinal Chemistry Research","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; University of Toronto","funders":"LifeArc; Alexander von Humboldt-Stiftung; Bill and Melinda Gates Foundation","keywords":"Blocking (statistics); Chemistry; Spike (software development); Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Coronavirus disease 2019 (COVID-19); Computational biology; Virology; Computer science; Biology; Internal medicine; Medicine","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002211126,0.0005899714,0.000931541,0.0002886466,0.0002266266,0.0004073879,0.0004369848,0.0002843113,0.002244428],"category_scores_gemma":[0.0002025004,0.0001786387,0.0007934031,0.0003391238,0.0001078081,0.0002593896,0.0002059648,0.0003881072,0.0002778823],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003315611,"about_ca_system_score_gemma":0.0004736717,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002030288,"about_ca_topic_score_gemma":0.002776021,"domain_scores_codex":[0.9999496,0.000008612718,0.000002982216,0.00001030098,0.00001665114,0.00001185364],"domain_scores_gemma":[0.9999281,0.00003213952,0.00001400266,0.000003581053,0.00001420678,0.000007981488],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.001199018,0.001303277,0.006088117,0.003346891,0.0004123675,0.001124536,0.00008287102,0.7594281,0.1593047,0.006353775,0.002729336,0.05862698],"study_design_scores_gemma":[0.0003018533,0.003286058,0.002515093,0.00005481625,0.0002996,0.0001928625,0.00008706244,0.9346007,0.05061747,0.0008468625,0.007150212,0.00004732036],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9687102,0.009579512,0.01187257,0.0002514858,0.00004472523,0.0001649224,0.001767929,0.0003745901,0.007234082],"genre_scores_gemma":[0.9764463,0.004311527,0.01547994,0.00006087434,0.00001571703,0.0001374897,0.001560629,0.00002890915,0.001958538],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002244428,"threshold_uncertainty_score":0.007508397,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.3116483178092062,"score_gpt":0.550533770649303,"score_spread":0.2388854528400968,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}