{"id":"W2044635616","doi":"10.1139/v04-134","title":"Molecular modeling utilizing purple acid phosphatase biomimetic models","year":2004,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Molecular mechanics; Valence (chemistry); Molecular model; Molecular orbital; Hydrolysis; Nucleoside; Phosphate; Stereochemistry; Computational chemistry; Molecular dynamics; Molecule; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"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":[0.0003012507,0.0006053261,0.0007548831,0.0004695866,0.0006485923,0.000803848,0.001399441,0.001445058,0.00446128],"category_scores_gemma":[0.0008173664,0.0003719392,0.0005107491,0.000511834,0.0003902599,0.0006308681,0.0003726714,0.0007236021,0.0005253737],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001136636,"about_ca_system_score_gemma":0.001212982,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0124168,"about_ca_topic_score_gemma":0.009764685,"domain_scores_codex":[0.9998729,0.00003886013,0.0000052109,0.00001584245,0.00004390937,0.00002326911],"domain_scores_gemma":[0.9997473,0.0001283434,0.00002468229,0.00001889879,0.00005745392,0.00002326517],"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":[0.00005050102,0.00005221671,0.0002668471,0.00005079324,0.00002157632,0.0000968354,0.00004649081,0.9828094,0.003779202,0.0100546,0.0004006709,0.002370847],"study_design_scores_gemma":[0.00002385675,0.00001610335,0.0000559005,0.000003683028,0.000003452636,0.000008688979,0.00001544096,0.9972636,0.0006068329,0.001087031,0.0009105685,0.000004823322],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6321069,0.0004605736,0.3334794,0.0009964942,0.0001310062,0.0003251139,0.002649064,0.001756043,0.02809546],"genre_scores_gemma":[0.8327852,0.000555623,0.1548332,0.000142965,0.00003295741,0.00102731,0.001841605,0.0003548436,0.008426342],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0124168,"threshold_uncertainty_score":0.02468908,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04801267743712136,"score_gpt":0.2390350853127584,"score_spread":0.191022407875637,"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."}}