{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001569464,0.0004962563,0.000622817,0.0002636533,0.000136366,0.0003245246,0.0003771531,0.0002532573,0.001075675],"category_scores_gemma":[0.0001378072,0.0002422532,0.0002500375,0.0004326897,0.0001457855,0.0002299389,0.0001691693,0.0004989709,0.000367667],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004266841,"about_ca_system_score_gemma":0.0002572955,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001153105,"about_ca_topic_score_gemma":0.003886078,"domain_scores_codex":[0.9999537,0.000008345588,0.000002555656,0.00001098789,0.00001257721,0.00001178758],"domain_scores_gemma":[0.9999567,0.000007147556,0.00001059327,0.000005308402,0.000008157342,0.00001206139],"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":[0.0007361986,0.0004418941,0.0007037389,0.0005091199,0.0001046629,0.0004288426,0.0001282372,0.005952043,0.9585278,0.0005803502,0.000553137,0.03133398],"study_design_scores_gemma":[0.0008203398,0.01042534,0.005862408,0.00004735944,0.0003571424,0.001391195,0.00006962601,0.01576684,0.949081,0.0001623547,0.01594496,0.00007138116],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9740868,0.01253991,0.008924769,0.0001406929,0.00004643188,0.000272319,0.0008074145,0.000199345,0.002982455],"genre_scores_gemma":[0.9833546,0.006343873,0.006742151,0.00004650604,0.00001173772,0.0001450141,0.0006589597,0.00002303536,0.00267412],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001153105,"threshold_uncertainty_score":0.003598511,"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."}}