{"id":"W4384069906","doi":"10.1021/acscentsci.3c00616","title":"A Route to Potent, Selective, and Biased Salvinorin Chemical Space","year":2023,"lang":"en","type":"article","venue":"ACS Central Science","topic":"Alkaloids: synthesis and pharmacology","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institute on Drug Abuse; Natural Sciences and Engineering Research Council of Canada; University of California, San Diego; National Institute of General Medical Sciences; Directorate for Biological Sciences; Lanzhou University","keywords":"Chemistry; Steric effects; Combinatorial chemistry; Chemical space; Selectivity; Nucleophile; Cycloaddition; Stereochemistry; Alkyne; Drug discovery; Organic chemistry; Catalysis","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":[0.001088592,0.0002131978,0.000230932,0.0002114018,0.0004762202,0.00005678317,0.0005686859,0.000168531,0.0002705783],"category_scores_gemma":[0.0005378058,0.0001961636,0.00004952267,0.001847496,0.0006703521,0.0002023516,0.0003415968,0.0004678569,0.0004271479],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001659922,"about_ca_system_score_gemma":0.0002396327,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000870168,"about_ca_topic_score_gemma":0.00001873599,"domain_scores_codex":[0.9973708,0.0001688187,0.0002221946,0.0006604257,0.0002851874,0.001292568],"domain_scores_gemma":[0.998422,0.0003752153,0.0001118853,0.0001723652,0.00009057442,0.0008279947],"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":[0.0001411306,0.00008570558,0.04078607,0.00001088177,0.00002840883,0.00004210221,0.0007448206,0.0001288286,0.9281861,0.001306701,0.01548504,0.01305423],"study_design_scores_gemma":[0.0008937156,0.0001203678,0.1869927,0.000009734521,0.00006769248,0.00003979699,0.0001280909,0.002995834,0.7248359,0.0004084668,0.08309522,0.000412476],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9905379,0.00009056365,0.00003153155,0.004868766,0.001018355,0.0003977224,0.00003588889,0.0001935435,0.002825771],"genre_scores_gemma":[0.9955856,0.0001965623,0.0002002611,0.002872887,0.0002437592,0.00003918905,0.000006135898,0.0000158416,0.000839754],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2033502,"threshold_uncertainty_score":0.7999319,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.09230340180773763,"score_gpt":0.423716545247581,"score_spread":0.3314131434398434,"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."}}