{"id":"W2007678857","doi":"10.1007/s10822-012-9602-x","title":"Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry","year":2012,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Grand Équipement National De Calcul Intensif; Agence Universitaire de la Francophonie","keywords":"Chemistry; Substituent; Molecule; Acetylcholinesterase; Interaction energy; Hydrogen bond; Stereochemistry; Computational chemistry; Quantum chemistry; Crystallography; Supramolecular chemistry; Enzyme; Organic chemistry","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":[],"consensus_categories":[],"category_scores_codex":[0.00035656,0.0001403685,0.0005518024,0.0001503715,0.00003078662,0.00001312104,0.00009162516,0.00004813999,0.00001548388],"category_scores_gemma":[0.0001778123,0.00009505736,0.0004153895,0.000415203,0.00007742305,0.0001805858,0.00004454402,0.0001517891,2.509783e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001806815,"about_ca_system_score_gemma":0.00006643404,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000532522,"about_ca_topic_score_gemma":1.15293e-7,"domain_scores_codex":[0.9985566,0.000262217,0.0006130341,0.0001093157,0.0003309409,0.0001279471],"domain_scores_gemma":[0.9982501,0.0002215927,0.0008105615,0.0001877327,0.0004393917,0.00009061971],"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":[0.000312536,0.0003671747,0.00975161,0.0001692955,0.001259583,0.00004230319,0.000853973,0.001917729,0.9848934,0.00004833339,0.000168126,0.0002159258],"study_design_scores_gemma":[0.001026776,0.0003491701,0.03379091,0.0004233543,0.001753316,0.000281779,0.0003155708,0.01094548,0.9508862,0.00008379859,0.00003459591,0.0001090042],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6573653,0.001394756,0.3409687,0.00009850577,0.00006564173,0.00009130174,0.000003698869,0.000002559422,0.000009533732],"genre_scores_gemma":[0.9885491,0.0001039769,0.01107724,0.0001435968,0.0001047703,0.000001183732,0.000004118069,0.000009887363,0.000006185929],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3311837,"threshold_uncertainty_score":0.3876327,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05098747400136281,"score_gpt":0.3142542161025138,"score_spread":0.2632667421011509,"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."}}