{"id":"W1966164805","doi":"10.1021/jm4011302","title":"Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening","year":2013,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Protein Degradation and Inhibitors","field":"Biochemistry, Genetics and Molecular Biology","cited_by":127,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Canadian Institutes of Health Research; Cancer Research UK; Wellcome Trust","keywords":"Bromodomain; Virtual screening; Chemistry; Computational biology; BRD4; Drug discovery; Combinatorial chemistry; Acetylation; Small molecule; Docking (animal); Stereochemistry; Biochemistry; Biology","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002229926,0.0001596262,0.0003102309,0.00005825113,0.00002763725,0.00001310227,0.000238957,0.0001750104,0.00005543912],"category_scores_gemma":[0.0002369134,0.0001319282,0.0001833053,0.0001090942,0.0001816737,0.00001757228,0.00005674083,0.0002199193,1.115736e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002093051,"about_ca_system_score_gemma":0.0003129599,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004149994,"about_ca_topic_score_gemma":0.000001370896,"domain_scores_codex":[0.9985837,0.00002505763,0.0006965474,0.0001448724,0.0003895171,0.0001602759],"domain_scores_gemma":[0.998413,0.00001960614,0.0008930673,0.0001972523,0.0003683637,0.0001086622],"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":[0.0001053825,0.00007390428,0.001175921,0.00008536509,0.00006145767,0.000002907125,0.00001617618,0.0002562148,0.9971696,0.000002486256,0.00038811,0.0006624739],"study_design_scores_gemma":[0.001506897,0.000314171,0.000369528,0.0002654022,0.00004689209,0.00008416192,0.0003372242,0.0002830779,0.9965209,0.000005253107,0.000145528,0.0001209353],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9822741,0.0004642392,0.01680658,0.00009743188,0.0001665356,0.00007591101,0.00001623159,0.000001830855,0.00009713761],"genre_scores_gemma":[0.9954025,0.00001153619,0.003744701,0.00008719386,0.0006548736,8.267682e-7,0.00002061732,0.00001725798,0.00006052134],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01312837,"threshold_uncertainty_score":0.5379875,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01497349957783613,"score_gpt":0.2438953580475614,"score_spread":0.2289218584697252,"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."}}