{"id":"W2778274029","doi":"10.1039/c7dt04090c","title":"Synthesis, spectroscopic investigation, and DFT study of <i>N</i>,<i>N</i>′-disubstituted ferrocene-based thiourea complexes as potent anticancer agents","year":2017,"lang":"en","type":"article","venue":"Dalton Transactions","topic":"Ferrocene Chemistry and Applications","field":"Chemistry","cited_by":30,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Thiourea; Ferrocene; Chemistry; Density functional theory; HOMO/LUMO; Redox; Combinatorial chemistry; Computational chemistry; Binding energy; DNA; Stereochemistry; Medicinal chemistry; Physical chemistry; Organic chemistry; Electrochemistry; Molecule; 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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00007762079,0.0002382669,0.0003059421,0.00004650057,0.0009892326,0.00009943433,0.0003940365,0.0001095706,0.0007052078],"category_scores_gemma":[0.00005538788,0.0002467812,0.00007621506,0.00009657213,0.0003271189,0.0001743801,0.00001460948,0.0002243585,0.00001131213],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004862035,"about_ca_system_score_gemma":0.0001300763,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006626248,"about_ca_topic_score_gemma":0.0002312042,"domain_scores_codex":[0.9986647,0.00001698722,0.0003718395,0.0004271297,0.0002787173,0.0002406101],"domain_scores_gemma":[0.9984969,0.00008920213,0.0002674968,0.000855667,0.0001062478,0.0001844883],"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":[0.0002049967,0.003453922,0.07172966,0.001107405,0.0005155592,0.00001865069,0.00172945,0.001116576,0.9164971,0.0005636986,0.0004491353,0.002613842],"study_design_scores_gemma":[0.00111686,0.00003690481,0.0274607,0.0001279501,0.0002797536,0.000006503199,0.0007421254,0.0005608485,0.9685674,0.0003002885,0.0005359568,0.0002647412],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9930047,0.00004990371,0.001901438,0.0008134775,0.00005235424,0.0002160525,0.0001578411,0.00009368741,0.003710585],"genre_scores_gemma":[0.9989341,0.00006735694,0.0003316484,0.00006679747,0.00004686988,0.000174867,0.00004259885,0.00002538311,0.0003103911],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05207026,"threshold_uncertainty_score":0.9999985,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0323891859955823,"score_gpt":0.2888624453834798,"score_spread":0.2564732593878975,"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."}}