{"id":"W4321211317","doi":"10.1039/d2ob02223k","title":"A mechanistic study of thiol addition to <i>N</i>-acryloylpiperidine","year":2023,"lang":"en","type":"article","venue":"Organic & Biomolecular Chemistry","topic":"HIV/AIDS drug development and treatment","field":"Medicine","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"Carleton University; University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research","keywords":"Chemistry; Thiol; Nucleophile; Reaction rate constant; Ionic strength; Leaving group; Kinetic isotope effect; Computational chemistry; Combinatorial chemistry; Enthalpy; Reactivity (psychology); Hammett equation; Aqueous solution; Physical chemistry; Organic chemistry; Thermodynamics; Kinetics","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":[0.0002538411,0.0002890098,0.0001729874,0.0000969666,0.0001577908,0.0001879844,0.000377621,0.0002766853,0.003431585],"category_scores_gemma":[0.0002965364,0.0001019635,0.0002051524,0.0001157442,0.0002424556,0.0004325942,0.0001450231,0.000572623,0.0004669645],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002446397,"about_ca_system_score_gemma":0.0001781724,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004622604,"about_ca_topic_score_gemma":0.0007709049,"domain_scores_codex":[0.9998752,0.00002245324,0.000006505048,0.00003724172,0.00003270072,0.00002584783],"domain_scores_gemma":[0.9999329,0.00001900231,0.00001918624,0.000007430624,0.00001390317,0.00000748489],"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":[0.0003706145,0.0001394828,0.0003139614,0.0004919627,0.00004172874,0.0003032123,0.0001531121,0.001776557,0.9833139,0.003478812,0.0004963917,0.009120369],"study_design_scores_gemma":[0.00002133358,0.0007622254,0.001200271,0.00001680963,0.00002425279,0.0001891098,0.00004697399,0.005365883,0.988069,0.0005110952,0.003777041,0.0000159723],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9565729,0.00221022,0.02144776,0.0003303807,0.0001290646,0.0002085328,0.0007574388,0.0003027044,0.01804095],"genre_scores_gemma":[0.9945321,0.0006431413,0.002287843,0.00003627645,0.00000487548,0.00003944409,0.0001570047,0.000009902668,0.00228934],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003431585,"threshold_uncertainty_score":0.01147979,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.010047711371574,"score_gpt":0.2573450536013416,"score_spread":0.2472973422297676,"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."}}