{"id":"W4385948414","doi":"10.1038/s41598-023-39502-x","title":"Ni2+ and Cu2+ complexes of N-(2,6-dichlorophenyl)-N-mesityl formamidine dithiocarbamate structural and functional properties as CYP3A4 potential substrates","year":2023,"lang":"en","type":"article","venue":"Scientific Reports","topic":"Organometallic Compounds Synthesis and Characterization","field":"Chemistry","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Regina","funders":"Center for High Performance Computing","keywords":"Dithiocarbamate; Lattice energy; Crystallography; Crystal structure; Chemistry; Metal; Molecule; Binding energy; Density functional theory; Computational chemistry; Physics; Organic chemistry","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":[0.00009408568,0.0001714629,0.0001925964,0.00009553327,0.0001332808,0.0002570162,0.0002716478,0.0001882783,0.0007666097],"category_scores_gemma":[0.0002034733,0.00007981308,0.00005953159,0.0001094553,0.0001738874,0.00009505919,0.0001320893,0.0001366128,0.0001256589],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003114467,"about_ca_system_score_gemma":0.0001359912,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001185946,"about_ca_topic_score_gemma":0.00133425,"domain_scores_codex":[0.999878,0.00003699227,0.000008050637,0.00002160948,0.00003856141,0.0000166168],"domain_scores_gemma":[0.9999532,0.000008335592,0.00001090999,0.000004588423,0.0000107827,0.00001228102],"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":[0.0004511999,0.00004424699,0.0005833893,0.00013333,0.00001768908,0.00008398846,0.00003287838,0.0006351108,0.9942539,0.0003730253,0.0003088946,0.003082317],"study_design_scores_gemma":[0.00006682844,0.0003014376,0.00188849,0.000002958755,0.00001420289,0.000155105,0.00003023674,0.004032255,0.9884398,0.00007803988,0.004983374,0.000007298531],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9942455,0.001515681,0.001624405,0.0000966223,0.0000200388,0.000022908,0.0001160616,0.00007877708,0.002280088],"genre_scores_gemma":[0.9974813,0.000178863,0.001068228,0.00001354078,0.000003640515,0.00001174121,0.0001360687,0.000006121224,0.001100559],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001185946,"threshold_uncertainty_score":0.002564549,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01568322433561711,"score_gpt":0.2046638655106511,"score_spread":0.188980641175034,"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."}}