{"id":"W2024629794","doi":"10.1039/c4mb00723a","title":"Insight into the key interactions of bromodomain inhibitors based on molecular docking, interaction fingerprinting, molecular dynamics and binding free energy calculation","year":2015,"lang":"en","type":"article","venue":"Molecular BioSystems","topic":"Protein Degradation and Inhibitors","field":"Biochemistry, Genetics and Molecular Biology","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"Vancouver Biotech (Canada); University of British Columbia","funders":"","keywords":"Bromodomain; Docking (animal); Molecular dynamics; Chemistry; Computational biology; Binding site; Computational chemistry; Biochemistry; Biology; Epigenetics; Medicine; Gene","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":[0.0004744692,0.001391076,0.001739331,0.0007837875,0.0009810391,0.0006633479,0.001125221,0.0008168482,0.002697414],"category_scores_gemma":[0.0006308616,0.00057156,0.001149272,0.0006240357,0.0004436054,0.001049505,0.0005823566,0.0008244928,0.0002643515],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009248798,"about_ca_system_score_gemma":0.001295374,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008958159,"about_ca_topic_score_gemma":0.006260385,"domain_scores_codex":[0.9997866,0.00005357435,0.00001175198,0.00002335362,0.00006854329,0.00005618781],"domain_scores_gemma":[0.9997929,0.0001011015,0.00002470136,0.00001887401,0.00003660507,0.00002591597],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001866104,0.0001963944,0.00189721,0.0002468379,0.0001291746,0.0003168223,0.00006899168,0.9537367,0.01590679,0.01528901,0.0006091286,0.01141634],"study_design_scores_gemma":[0.00002894681,0.00003844592,0.0003055324,0.000008491877,0.0000261852,0.00002456318,0.00001942802,0.9960898,0.00145857,0.001649182,0.0003371817,0.00001376701],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7070342,0.004138449,0.2615129,0.0006822269,0.0001033917,0.0002641304,0.0008200519,0.0007766247,0.024668],"genre_scores_gemma":[0.9518799,0.002101217,0.04358873,0.0001201306,0.0000179044,0.0002852056,0.0004702595,0.0001112465,0.001425299],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008958159,"threshold_uncertainty_score":0.01781201,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00844817812379396,"score_gpt":0.2379330833227317,"score_spread":0.2294849051989378,"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."}}