{"id":"W2162163389","doi":"10.1111/cbdd.12480","title":"Ranking the Binding Energies of p53 Mutant Activators and Their ADMET Properties","year":2014,"lang":"en","type":"article","venue":"Chemical Biology & Drug Design","topic":"Cancer-related Molecular Pathways","field":"Medicine","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Alberta Cancer Foundation; Allard Foundation; Western Canada Research Grid","keywords":"Mutant; Mechanism of action; Chemistry; Small molecule; Activator (genetics); Binding site; Computational biology; Biology; Biochemistry; Gene; In vitro","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":[0.0005389241,0.0005287039,0.0007496446,0.0006271155,0.0001991733,0.0004637484,0.000283348,0.0004177803,0.002682291],"category_scores_gemma":[0.001128384,0.0001788664,0.00049178,0.0004522715,0.000169613,0.0003148336,0.0002984014,0.0003968393,0.0004127672],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004037181,"about_ca_system_score_gemma":0.0002729305,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008146794,"about_ca_topic_score_gemma":0.001080059,"domain_scores_codex":[0.9998105,0.00005436631,0.00001680838,0.00003032224,0.00004830199,0.00003972096],"domain_scores_gemma":[0.9996881,0.0001822548,0.00004352445,0.00001520929,0.00003798715,0.00003290577],"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":[0.003788502,0.0005762015,0.01536226,0.0009514918,0.0003595477,0.0005442181,0.0001070789,0.5442187,0.3542752,0.003887661,0.002143889,0.07378518],"study_design_scores_gemma":[0.0003607616,0.007662135,0.01182105,0.00008512106,0.0006529618,0.0007588954,0.0002011988,0.5383716,0.4290531,0.002377537,0.008510674,0.0001449944],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9833447,0.003768102,0.007752313,0.0001726281,0.00002858701,0.00005444623,0.0005549928,0.0001747063,0.004149539],"genre_scores_gemma":[0.9912323,0.001578159,0.00520118,0.00006529974,0.00000699316,0.00005179102,0.0006102266,0.00003482035,0.001219186],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002682291,"threshold_uncertainty_score":0.008973181,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02113042160824988,"score_gpt":0.2235643091394845,"score_spread":0.2024338875312346,"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."}}