{"id":"W2915160417","doi":"10.3390/molecules24050860","title":"Drug-1,3,4-Thiadiazole Conjugates as Novel Mixed-Type Inhibitors of Acetylcholinesterase: Synthesis, Molecular Docking, Pharmacokinetics, and ADMET Evaluation","year":2019,"lang":"en","type":"article","venue":"Molecules","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":37,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Institute of Population and Public Health; King Saud University","keywords":"Docking (animal); Pharmacokinetics; Chemistry; Acetylcholinesterase; Drug; Pharmacology; Conjugate; Molecular model; Combinatorial chemistry; Stereochemistry; Enzyme; Biochemistry; Medicine","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0002338809,0.0002752331,0.0004194348,0.0001931504,0.0000401109,0.00003424914,0.00009139434,0.00007385718,0.0002141822],"category_scores_gemma":[0.0004556823,0.000249251,0.0001176059,0.0002340464,0.00009996274,0.0001061022,0.00007454564,0.0001392505,0.00004473475],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002587897,"about_ca_system_score_gemma":0.0001552989,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003429974,"about_ca_topic_score_gemma":0.000004165281,"domain_scores_codex":[0.998275,0.0001234589,0.0003960638,0.0004547236,0.000517889,0.0002328734],"domain_scores_gemma":[0.9986628,0.0001399787,0.0001640426,0.0003567513,0.0004827911,0.0001936246],"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":[0.0002757844,0.0002954667,0.01217569,0.0002324087,0.0001198681,0.00002637167,0.0001515957,0.0004420715,0.9835435,0.0001261856,0.0007132458,0.001897813],"study_design_scores_gemma":[0.002318234,0.0001283152,0.007378249,0.0002964915,0.0005508461,0.00004931976,0.0001027322,0.002662272,0.9847928,0.00002613438,0.00145098,0.0002436128],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9938421,0.003964842,0.00002467192,0.0005320122,0.0002861538,0.0007575144,0.00004662519,0.0000395887,0.0005064884],"genre_scores_gemma":[0.9978164,0.0002859624,0.0002512238,0.00123179,0.0001151688,0.00003661171,0.0001123442,0.00004848002,0.0001020522],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004797441,"threshold_uncertainty_score":0.9999959,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01660963470479922,"score_gpt":0.3057442798552262,"score_spread":0.289134645150427,"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."}}