{"id":"W4405895750","doi":"10.1002/anie.202420149","title":"Phenomics‐Based Discovery of Novel Orthosteric Choline Kinase Inhibitors","year":2024,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Discovery Centre; Structural Genomics Consortium","funders":"H2020 European Research Council; Max-Planck-Gesellschaft; European Commission; Ministerio de Ciencia, Tecnología e Innovación; Diamond Light Source; McGill University; European Federation of Pharmaceutical Industries and Associations; University of Oxford; Departamento Administrativo de Ciencia, Tecnología e Innovación (COLCIENCIAS)","keywords":"Phenomics; Computational biology; Computer science; Chemistry; Biology; Biochemistry; Genomics","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":[0.0002512646,0.0005176155,0.0006215675,0.0003592276,0.0001207535,0.0006134652,0.0004342897,0.0003172586,0.001472234],"category_scores_gemma":[0.0003221538,0.0002524617,0.0003295022,0.0002725529,0.0001742417,0.0003441948,0.0004248811,0.0005736658,0.0004297982],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005226621,"about_ca_system_score_gemma":0.000472813,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006062799,"about_ca_topic_score_gemma":0.00214956,"domain_scores_codex":[0.9998851,0.00001438446,0.000005072084,0.00002627164,0.00004517067,0.00002389506],"domain_scores_gemma":[0.9999286,0.00001799731,0.000017977,0.000007520591,0.00001463044,0.00001323411],"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":[0.0006259292,0.0003136218,0.002266622,0.0004801097,0.0001328396,0.000302815,0.00003858436,0.03375258,0.8793976,0.004696773,0.00243321,0.0755593],"study_design_scores_gemma":[0.000463443,0.001863051,0.003515556,0.00005484607,0.0002314631,0.0005564613,0.0000975951,0.2249988,0.7450621,0.003065747,0.0200227,0.00006828601],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8929539,0.005876719,0.07621513,0.001235979,0.0001417572,0.0004215346,0.00397008,0.001631526,0.01755339],"genre_scores_gemma":[0.9555426,0.004314634,0.03483431,0.0003227463,0.00001882899,0.0001596204,0.001670763,0.00007581805,0.003060742],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001472234,"threshold_uncertainty_score":0.004925132,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02609350348209084,"score_gpt":0.3024051082077689,"score_spread":0.2763116047256781,"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."}}