{"id":"W4401703869","doi":"10.1039/d4me00071d","title":"<i>In silico</i> investigation of the interaction between α-synuclein aggregates and organic supramolecular assemblies","year":2024,"lang":"en","type":"article","venue":"Molecular Systems Design & Engineering","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"Fonds De La Recherche Scientifique - FNRS; Université de Namur; Fonds de Recherche du Québec - Santé; Waalse Gewest","keywords":"Supramolecular chemistry; In silico; Chemistry; Supramolecular assembly; Nanotechnology; Materials science; Organic chemistry; Molecule; Biochemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002141684,0.0003008836,0.000258737,0.0001927114,0.0003842494,0.0002838598,0.0005169018,0.0004889612,0.005881069],"category_scores_gemma":[0.0003568168,0.0001497373,0.0003912644,0.0002147573,0.0002153244,0.0003413194,0.0002398101,0.0005736888,0.0009620187],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003364825,"about_ca_system_score_gemma":0.0002637196,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003296094,"about_ca_topic_score_gemma":0.003646203,"domain_scores_codex":[0.9998513,0.00001962678,0.000004316526,0.00003858455,0.00004925372,0.00003690383],"domain_scores_gemma":[0.9998821,0.0000343501,0.00002057867,0.00001589101,0.00003466577,0.00001229204],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003772105,0.0001124148,0.0008713437,0.0004791922,0.00006669448,0.0003241222,0.00007360429,0.005228575,0.9674588,0.002958041,0.01391211,0.008137842],"study_design_scores_gemma":[0.00002083328,0.0003508258,0.001414634,0.00001444352,0.00004623384,0.0001842745,0.00006106325,0.02304762,0.9580351,0.0008116481,0.0159838,0.00002957355],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8754086,0.005651366,0.05530608,0.004410743,0.001316133,0.0002003495,0.008593054,0.001904761,0.04720896],"genre_scores_gemma":[0.962571,0.00255575,0.0182708,0.000800612,0.000101592,0.0001046707,0.003931829,0.0001184759,0.0115453],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005881069,"threshold_uncertainty_score":0.01967412,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.010574728489888,"score_gpt":0.2183638877531777,"score_spread":0.2077891592632897,"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."}}