{"id":"W2014949895","doi":"10.1016/j.bbrc.2005.10.047","title":"Theoretical studies of Alzheimer’s disease drug candidate 3-[(2,4-dimethoxy)benzylidene]-anabaseine (GTS-21) and its derivatives","year":2005,"lang":"en","type":"article","venue":"Biochemical and Biophysical Research Communications","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":42,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université du Québec à Montréal; Concordia University","funders":"National Natural Science Foundation of China; National Science Foundation","keywords":"Drug; van der Waals force; Chemistry; Dimer; Nicotinic agonist; Nicotinic acetylcholine receptor; Stereochemistry; Binding energy; Computational chemistry; Pharmacology; Biochemistry; Receptor; Molecule; Medicine; Organic chemistry; Physics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001154696,0.0002620394,0.0002775463,0.0004021109,0.0006436117,0.0003517579,0.000535695,0.0004793077,0.009796338],"category_scores_gemma":[0.0002990955,0.0001343935,0.0002785861,0.0001734067,0.0005937288,0.0005332637,0.0002678924,0.0003044095,0.0003870431],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003748355,"about_ca_system_score_gemma":0.0003949661,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001263234,"about_ca_topic_score_gemma":0.001058725,"domain_scores_codex":[0.999958,0.000007801822,0.000001185405,0.000006336222,0.0000129687,0.00001367675],"domain_scores_gemma":[0.9999127,0.00003822716,0.00001389968,0.000009425339,0.00001475912,0.00001084727],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003513495,0.000159158,0.001196288,0.0004678747,0.00002657071,0.0008267656,0.0002342873,0.1185134,0.05711253,0.8079615,0.002161203,0.01098904],"study_design_scores_gemma":[0.0001502372,0.000663615,0.002013814,0.00004417832,0.00005507784,0.0006421423,0.0005977748,0.8168846,0.02272286,0.1451837,0.01100062,0.0000414394],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8702559,0.001460537,0.01997085,0.001356356,0.0001080121,0.00004533929,0.0001604174,0.00006149305,0.1065812],"genre_scores_gemma":[0.9921808,0.0004471275,0.002391809,0.00007842981,0.00001561154,0.0000240792,0.00005808061,0.000009638391,0.00479435],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009796338,"threshold_uncertainty_score":0.03277206,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1618507808131336,"score_gpt":0.4610159869133916,"score_spread":0.299165206100258,"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."}}