{"id":"W4390640257","doi":"10.1016/j.jddst.2023.105305","title":"Assessing the utility of in silico tools in early drug development: The case of a pharmaceutically relevant formulation of the prodrug psilocybin","year":2024,"lang":"en","type":"article","venue":"Journal of Drug Delivery Science and Technology","topic":"Psychedelics and Drug Studies","field":"Psychology","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"Centre for Drug Research and Development; University of Alberta","funders":"University of Alberta","keywords":"In silico; Psilocybin; Computer science; Drug development; Biochemical engineering; Drug; Prodrug; Computational biology; Pharmacology; Medicine; Chemistry; Engineering; Biology","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":[0.002515345,0.0009796424,0.0008466339,0.0006308934,0.0006512474,0.001649878,0.0009024918,0.001510475,0.002232294],"category_scores_gemma":[0.007588135,0.0005388916,0.0006605734,0.0004472216,0.0004646392,0.0009838172,0.0006248284,0.001230629,0.0005701961],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005845,"about_ca_system_score_gemma":0.001249271,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004001211,"about_ca_topic_score_gemma":0.004701439,"domain_scores_codex":[0.9991381,0.0004044969,0.00005663852,0.0001048235,0.0002116796,0.00008416609],"domain_scores_gemma":[0.9927109,0.0061536,0.0002512166,0.0003368349,0.0004439027,0.0001034898],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.002040394,0.001653017,0.01933003,0.001018777,0.0003049584,0.00138574,0.0003627919,0.8319139,0.08713916,0.008592482,0.002299706,0.04395906],"study_design_scores_gemma":[0.00009758875,0.0007111573,0.001717955,0.00003298862,0.00009500337,0.0002717896,0.0001429969,0.9414135,0.04962395,0.002936302,0.002921482,0.00003530852],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8950562,0.001413949,0.09065016,0.0007861244,0.00007963162,0.0001759723,0.001416435,0.002165904,0.008255605],"genre_scores_gemma":[0.9384887,0.0007025077,0.0584782,0.0001126463,0.000008353727,0.00006868657,0.001056033,0.0001727261,0.0009121078],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004001211,"threshold_uncertainty_score":0.01330256,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05074188231534048,"score_gpt":0.3754113942761332,"score_spread":0.3246695119607927,"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."}}