{"id":"W2106330447","doi":"10.18433/j3jk5p","title":"Partial Least Square and Hierarchical Clustering in ADMET Modeling: Prediction of Blood – Brain Barrier Permeation of α-Adrenergic and Imidazoline Receptor Ligands","year":2013,"lang":"en","type":"article","venue":"Journal of Pharmacy & Pharmaceutical Sciences","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":28,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Quantitative structure–activity relationship; Chemistry; Polar surface area; Capillary electrophoresis; Imidazoline receptor; Molecular descriptor; Chromatography; Molecule; Stereochemistry; Pharmacology; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002721066,0.0009235241,0.001068502,0.0007726552,0.0003063578,0.0004424006,0.0007564127,0.0008605623,0.0004622946],"category_scores_gemma":[0.002778707,0.0003611515,0.001351672,0.000583484,0.0004174031,0.0003380969,0.0003891814,0.0007968454,0.0001838456],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006781042,"about_ca_system_score_gemma":0.001086451,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006684488,"about_ca_topic_score_gemma":0.005670102,"domain_scores_codex":[0.9992445,0.0004926003,0.00002585161,0.0000992291,0.0001036354,0.00003428805],"domain_scores_gemma":[0.9989354,0.0006981484,0.000135519,0.00003856001,0.0001518026,0.00004048577],"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":[0.000161749,0.00009776555,0.001759955,0.0001022249,0.0001329966,0.0000337032,0.00002707932,0.9756792,0.003428868,0.0005983494,0.0002426445,0.01773537],"study_design_scores_gemma":[0.000008434479,0.00006540902,0.0002482032,0.000002604193,0.00001470382,0.000005588553,0.000002595713,0.998705,0.0007029437,0.0001590022,0.00008114381,0.000004296725],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.3410949,0.001750343,0.6533856,0.0005330232,0.00004413575,0.000265379,0.0004774809,0.0006697689,0.001779474],"genre_scores_gemma":[0.8719121,0.0004137971,0.125758,0.0001544248,0.00002197649,0.0002655004,0.00035481,0.00004198651,0.001077559],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.006684488,"threshold_uncertainty_score":0.01439059,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06179502809615169,"score_gpt":0.3634349185001014,"score_spread":0.3016398904039497,"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."}}