{"id":"W3197050934","doi":"10.1039/d1cp02675e","title":"Computational prediction of the supramolecular self-assembling properties of organic molecules: the role of conformational flexibility of amide moieties","year":2021,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"Fonds De La Recherche Scientifique - FNRS","keywords":"Supramolecular chemistry; Amide; Flexibility (engineering); Molecule; Chemistry; Organic molecules; Computational chemistry; Combinatorial chemistry; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00005212802,0.0001694611,0.0003145602,0.000006892391,0.00005065984,0.0000085164,0.0003153525,0.0000885922,0.00003205517],"category_scores_gemma":[0.0001405882,0.0001260188,0.0004458663,0.0002941653,0.0004495197,0.00007784518,0.0001770408,0.0002907308,2.438861e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003800793,"about_ca_system_score_gemma":0.0002196748,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001002337,"about_ca_topic_score_gemma":1.734293e-7,"domain_scores_codex":[0.9985676,0.00002643589,0.0005213896,0.0002036699,0.0005425335,0.0001384186],"domain_scores_gemma":[0.9982604,0.0001407843,0.0004190819,0.0004504265,0.0006911671,0.00003814417],"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":[0.00003945862,0.0008256678,0.000176242,0.0009482804,0.0002260879,1.503786e-7,0.0006382518,0.004042849,0.9921524,0.0008749443,0.00000731873,0.00006834519],"study_design_scores_gemma":[0.0002532459,0.000006975235,0.00003899954,0.0001809683,0.0001187452,0.000004637866,0.0007471151,0.01462815,0.9761709,0.007722993,0.00003582562,0.00009144328],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9970762,0.000114399,0.0005583144,0.00003570244,0.00001220707,0.00006469147,0.0002033985,0.00002179325,0.001913279],"genre_scores_gemma":[0.9995824,0.000004126159,0.0001650988,0.000009863494,0.00007121848,0.00001227933,0.00013049,0.00001489042,0.000009606197],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0159815,"threshold_uncertainty_score":0.5138898,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009939712800637242,"score_gpt":0.2152575527186092,"score_spread":0.2053178399179719,"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."}}