{"id":"W2510225424","doi":"10.1002/9781118839621.ch1","title":"Key Concepts in Ligand Design","year":2016,"lang":"en","type":"other","venue":"","topic":"Asymmetric Hydrogenation and Catalysis","field":"Chemistry","cited_by":40,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University; University of Alberta","funders":"","keywords":"Key (lock); Selection (genetic algorithm); Design elements and principles; Ligand (biochemistry); Computer science; Chemistry; Process management; Nanotechnology; Engineering; Software engineering; Materials science; Artificial intelligence; Computer security; Biochemistry","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":[0.0008778333,0.001222843,0.0007268192,0.001001197,0.0009375937,0.002363567,0.001466111,0.001450447,0.01818923],"category_scores_gemma":[0.001069733,0.0004100619,0.0004694045,0.001310983,0.001575498,0.002516447,0.001505948,0.002680548,0.01264974],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00139721,"about_ca_system_score_gemma":0.001025804,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006158181,"about_ca_topic_score_gemma":0.0005694958,"domain_scores_codex":[0.9994532,0.0001138515,0.00003984139,0.0001137288,0.0002144226,0.00006492262],"domain_scores_gemma":[0.9998222,0.00005648289,0.00002607067,0.00002826126,0.00004096208,0.00002592553],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00009315738,0.00008248895,0.0001040082,0.001272524,0.00001623111,0.0001701319,0.0001266409,0.004641881,0.01810481,0.7603531,0.02409851,0.1909365],"study_design_scores_gemma":[0.00004579288,0.0001867166,0.0000557087,0.0002768149,0.000012717,0.0005723807,0.00004758491,0.004752639,0.02108014,0.2469331,0.7259918,0.00004444666],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"other","genre_scores_codex":[0.007610052,0.0726198,0.5547472,0.008534151,0.003304345,0.0006092987,0.001275349,0.001559169,0.3497406],"genre_scores_gemma":[0.1410609,0.15716,0.4635211,0.009649057,0.002393677,0.003286925,0.001799914,0.0008140678,0.2203144],"genre_candidate":"other","genre_consensus":null,"teacher_disagreement_score":0.01818923,"threshold_uncertainty_score":0.06084901,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01477514643027602,"score_gpt":0.2756323264558843,"score_spread":0.2608571800256083,"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."}}