{"id":"W4405437295","doi":"10.1021/acs.jmedchem.4c02552","title":"Design, Synthesis, and Biochemical Evaluation of Novel MLK3 Inhibitors: A Target Hopping Example","year":2024,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Melanoma and MAPK Pathways","field":"Biochemistry, Genetics and Molecular Biology","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Structural Genomics Consortium; Deutsche Forschungsgemeinschaft","keywords":"Kinome; Druggability; Chemistry; Kinase; Computational biology; Focal adhesion; Lineage (genetic); MAP kinase kinase kinase; Protein kinase A; Cell biology; Signal transduction; Biochemistry; Biology","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004281078,0.0005790689,0.0005325609,0.0003358417,0.0002805828,0.0003511812,0.0003741796,0.0004017186,0.001506691],"category_scores_gemma":[0.0002333883,0.000206936,0.000347661,0.0002938148,0.0002180524,0.000331217,0.0002274722,0.0006159111,0.0005013678],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005954794,"about_ca_system_score_gemma":0.0006035808,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009832873,"about_ca_topic_score_gemma":0.002115672,"domain_scores_codex":[0.9998222,0.0000326529,0.00001684123,0.00002768663,0.0000592154,0.0000414115],"domain_scores_gemma":[0.9999146,0.00001100556,0.00001276516,0.000009006477,0.00002466296,0.0000278695],"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":[0.0003845899,0.0006660052,0.0002437392,0.0003974542,0.00004540892,0.0002725351,0.0001015775,0.004402269,0.9726071,0.001014747,0.0006748379,0.01918959],"study_design_scores_gemma":[0.000389266,0.007004183,0.001078218,0.00003448607,0.00008225402,0.0004672197,0.00004067763,0.003216939,0.9748664,0.0003598555,0.01241263,0.0000477188],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9192352,0.01583416,0.0469496,0.00113867,0.000156637,0.002164185,0.002339099,0.0004739653,0.01170848],"genre_scores_gemma":[0.9516638,0.01330339,0.02643767,0.0003371252,0.00004198514,0.0004312908,0.001236647,0.00005422912,0.006493943],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001506691,"threshold_uncertainty_score":0.005040348,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04337006954541495,"score_gpt":0.2840475989558541,"score_spread":0.2406775294104391,"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."}}