{"id":"W3138275409","doi":"10.1021/acs.inorgchem.1c00290","title":"Phosphonate Chelators for Medicinal Metal Ions","year":2021,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Chemical Synthesis and Characterization","field":"Environmental Science","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia; TRIUMF","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research","keywords":"Chemistry; Protonation; Phosphonate; Molecule; Polarizable continuum model; Density functional theory; Ligand (biochemistry); Metal; NMR spectra database; Metal ions in aqueous solution; Crystallography; Computational chemistry; Proton NMR; Chemical shift; Nuclear magnetic resonance spectroscopy; Denticity; Ion; Chelation; Spectral line; Physical chemistry; Stereochemistry; Crystal structure; Inorganic chemistry; Solvation; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00005460312,0.00008823668,0.0001076823,0.000001763698,0.00006656459,0.00001422632,0.0001153726,0.00008060224,0.009880899],"category_scores_gemma":[0.0001368208,0.00008874383,0.00006734154,0.0001242907,0.00005797508,0.00005153031,0.00009557145,0.00007608074,0.0001205448],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001046726,"about_ca_system_score_gemma":0.00002070059,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000111935,"about_ca_topic_score_gemma":0.000002334495,"domain_scores_codex":[0.9992828,0.000004183747,0.0001446419,0.0002458964,0.0001570787,0.0001654026],"domain_scores_gemma":[0.9996349,0.00004369127,0.00004665814,0.0001725731,0.00001062095,0.00009154451],"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":[0.000003712154,0.00004701077,0.001037187,0.00001180019,0.000009959644,0.000002964772,0.00003825577,9.444501e-7,0.994733,0.00001011674,0.0008822279,0.003222872],"study_design_scores_gemma":[0.0001863208,0.000002703011,0.003024447,0.000007071043,0.00002379015,0.00001974339,0.00004643393,0.00005219449,0.9656659,0.0002152807,0.03064596,0.0001101599],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9911439,0.00008419846,0.0002320397,0.0007048863,0.00007328393,0.00005036989,0.00001877221,0.0000359038,0.007656604],"genre_scores_gemma":[0.9964789,0.00001611132,0.0002675471,0.0001850535,0.0001014756,0.00001446723,0.00006223434,0.0000138337,0.002860338],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02976374,"threshold_uncertainty_score":0.9910242,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005258516563655361,"score_gpt":0.1961501386036953,"score_spread":0.19089162204004,"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."}}