{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001974309,0.0003802258,0.0002731763,0.0002155689,0.0001681625,0.0002878368,0.0003941061,0.0003795828,0.001806164],"category_scores_gemma":[0.0002001315,0.0001810333,0.0002594636,0.0001920419,0.0002367682,0.0002880863,0.000371832,0.0004843878,0.0008292609],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000399392,"about_ca_system_score_gemma":0.0001932095,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003388134,"about_ca_topic_score_gemma":0.0005708076,"domain_scores_codex":[0.9998587,0.00003088792,0.00001147255,0.0000329853,0.00004427318,0.00002169104],"domain_scores_gemma":[0.9999263,0.00001475248,0.00002193101,0.00001034393,0.00001439164,0.00001223754],"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":[0.0002481079,0.00005273236,0.0001231912,0.0006172942,0.00002344501,0.000199609,0.00006440885,0.001268518,0.9763131,0.002632769,0.00117768,0.01727912],"study_design_scores_gemma":[0.00007254204,0.001010727,0.0004572044,0.00004434542,0.00003064853,0.0007873434,0.00001609332,0.002559314,0.9496868,0.0003044743,0.04500867,0.00002180285],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.86528,0.0248825,0.06458637,0.001180199,0.0004162948,0.0006853594,0.001991696,0.001231659,0.03974593],"genre_scores_gemma":[0.9384034,0.009619747,0.0411169,0.0006081511,0.0000882295,0.000260969,0.0008388196,0.00008127865,0.00898259],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001806164,"threshold_uncertainty_score":0.006042242,"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."}}