{"id":"W1975298181","doi":"10.1002/cmdc.200800214","title":"The Use of Chemical Double‐Mutant Cycles in Biomolecular Recognition Studies: Application to HCV NS3 Protease Inhibitors","year":2008,"lang":"en","type":"article","venue":"ChemMedChem","topic":"Hepatitis C virus research","field":"Medicine","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"Boehringer Ingelheim (Canada)","funders":"","keywords":"NS3; Protease; Mutant; Computational biology; Hepatitis C virus; Chemistry; Protease inhibitor (pharmacology); Ligand (biochemistry); Virology; Biochemistry; Biology; Enzyme; Virus; Receptor; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000311529,0.0001492995,0.0002890918,0.0001395051,0.00006581972,0.00001028444,0.0001211138,0.0001119808,0.000008604447],"category_scores_gemma":[0.001132837,0.0001130702,0.00007524602,0.0006941932,0.0002805689,0.00007943335,0.000107838,0.0002385556,0.00007679941],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002532841,"about_ca_system_score_gemma":0.0001432779,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001639728,"about_ca_topic_score_gemma":0.00001840528,"domain_scores_codex":[0.9983636,0.00003827658,0.0004467848,0.0003244941,0.0004978235,0.0003290046],"domain_scores_gemma":[0.9988023,0.0001640505,0.00008524337,0.0004268567,0.0003261842,0.0001953717],"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":[0.0004835741,0.0002202104,0.003826435,0.000131036,0.00004871071,0.00006156702,0.0008161207,9.782409e-7,0.9533672,0.000008724646,0.001246338,0.03978906],"study_design_scores_gemma":[0.001277282,0.00007398181,0.0004372213,0.000181127,0.00001534096,0.00001631358,0.0001255671,0.0001162715,0.991933,0.00007137017,0.005636418,0.000116102],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9957193,0.0002190404,0.0001456529,0.001899421,0.00002762559,0.001696902,0.000009620808,0.00003886098,0.0002435852],"genre_scores_gemma":[0.9974866,0.0003481206,0.001027075,0.0001974844,0.00009951852,0.0007245451,0.00003715047,0.00002928816,0.00005023567],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03967296,"threshold_uncertainty_score":0.4610868,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1664273249844158,"score_gpt":0.3689693869636103,"score_spread":0.2025420619791945,"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."}}