{"id":"W2768742951","doi":"10.1111/cbdd.13147","title":"In silico ligand‐based modeling of<scp><i>h</i>BACE</scp>‐1 inhibitors","year":2017,"lang":"en","type":"article","venue":"Chemical Biology & Drug Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; Ontario Institute for Cancer Research","funders":"Zoetis","keywords":"In silico; Chemistry; Ligand (biochemistry); Computational biology; Stereochemistry; Biochemistry; Pharmacology; Receptor; Biology; 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":[0.0006375639,0.0007662975,0.001307585,0.0006581286,0.0003748783,0.0009548863,0.0009856297,0.00109674,0.001530175],"category_scores_gemma":[0.001425611,0.0004148038,0.001156064,0.0006771642,0.0003581861,0.0005326982,0.0003769453,0.000709985,0.0003398881],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001122198,"about_ca_system_score_gemma":0.001328962,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01574644,"about_ca_topic_score_gemma":0.009356921,"domain_scores_codex":[0.9997904,0.00008246818,0.00001497636,0.00002856748,0.00004825756,0.00003532656],"domain_scores_gemma":[0.9992237,0.0005734664,0.00006890866,0.00002746987,0.00007437222,0.00003215654],"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":[0.00002061082,0.00001922129,0.0003689068,0.00002037934,0.00001361165,0.00001912792,0.000007127154,0.9977075,0.0006540152,0.0004685575,0.00008063422,0.0006202771],"study_design_scores_gemma":[0.000005535254,0.00001109022,0.00006205942,0.000001594092,0.00000408072,0.000003249781,0.000002902873,0.9992849,0.0003644546,0.0001624693,0.00009574524,0.000001975501],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.8611922,0.001287632,0.1201907,0.0008115458,0.00006839853,0.0001511448,0.002848039,0.0007809094,0.0126694],"genre_scores_gemma":[0.9758214,0.0008416707,0.01934891,0.0001365598,0.00002179801,0.0002392289,0.001572677,0.00008086811,0.001936811],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.01574644,"threshold_uncertainty_score":0.0313096,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04082997151755241,"score_gpt":0.3104484879175885,"score_spread":0.2696185164000361,"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."}}