{"id":"W4394010801","doi":"10.1002/cmdc.202400025","title":"Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV‐CA Binding Fragments","year":2024,"lang":"en","type":"article","venue":"ChemMedChem","topic":"Enzyme Structure and Function","field":"Materials Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Vertex Pharmaceuticals (Canada)","funders":"Medical Research Council","keywords":"Fragment (logic); Human immunodeficiency virus (HIV); Drug discovery; Chemistry; Crystallography; Computational biology; Combinatorial chemistry; Virology; Computer science; Medicine; Biology; Biochemistry; Algorithm","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":[0.0005461684,0.0005206518,0.0004138247,0.0005082536,0.000221876,0.0003264286,0.0003323488,0.00027514,0.001875974],"category_scores_gemma":[0.0003142198,0.0002313108,0.0002118074,0.0002660009,0.0003179341,0.0002082773,0.000320012,0.0005573515,0.0004993553],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004109833,"about_ca_system_score_gemma":0.0005419088,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001658264,"about_ca_topic_score_gemma":0.002359446,"domain_scores_codex":[0.9997975,0.00004553276,0.000009268663,0.00003439886,0.00007634108,0.00003691736],"domain_scores_gemma":[0.999864,0.00003211969,0.00002864942,0.00001971408,0.00002793211,0.00002765939],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000155171,0.00009160354,0.0001542006,0.00002369709,0.00000859283,0.0000418626,0.00001405942,0.001125057,0.9936572,0.0001351516,0.0001231074,0.004470229],"study_design_scores_gemma":[0.00007884856,0.001082379,0.001013306,0.00000529105,0.00001817596,0.0001493063,0.00001375644,0.005536361,0.9901633,0.00007036168,0.001857146,0.00001178164],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.925983,0.001227904,0.06205542,0.0004554067,0.00003470227,0.0008075237,0.002216814,0.0008669184,0.006352335],"genre_scores_gemma":[0.9095728,0.0008349963,0.08470262,0.0001090773,0.00001090499,0.0002975019,0.001338969,0.00005180424,0.00308138],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001875974,"threshold_uncertainty_score":0.006275713,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02164230630047462,"score_gpt":0.2846663570890358,"score_spread":0.2630240507885612,"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."}}