{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006127385,0.001070725,0.001416341,0.001141697,0.0003804655,0.001001482,0.0008339082,0.0004612692,0.001423342],"category_scores_gemma":[0.0004903186,0.000419371,0.000674907,0.0007280615,0.0003281485,0.0003623181,0.0005819139,0.0008170576,0.000364043],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008821234,"about_ca_system_score_gemma":0.000646899,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008715143,"about_ca_topic_score_gemma":0.003084296,"domain_scores_codex":[0.9997168,0.00007379312,0.00001985736,0.00004123587,0.00009995336,0.00004824149],"domain_scores_gemma":[0.9998882,0.00003336733,0.00002374177,0.00000799791,0.00001695242,0.00002977112],"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":[0.002221858,0.002896373,0.004411504,0.001001579,0.0006738512,0.001105847,0.0001468833,0.0678532,0.7952653,0.002356716,0.002954227,0.1191127],"study_design_scores_gemma":[0.005944924,0.02144437,0.01013235,0.000158043,0.001360261,0.002809568,0.0002009361,0.1583011,0.764752,0.001755518,0.03289357,0.0002473221],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9448762,0.01079206,0.02928482,0.0007111749,0.0001155843,0.001842091,0.002888748,0.001357111,0.008132215],"genre_scores_gemma":[0.9624224,0.006045495,0.02473859,0.0003056839,0.00003100085,0.0005145816,0.00340766,0.00004760493,0.002486976],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001423342,"threshold_uncertainty_score":0.006400228,"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."}}