{"id":"W3134291427","doi":"10.1039/d0sc05788f","title":"Defining and navigating macrocycle chemical space","year":2021,"lang":"en","type":"article","venue":"Chemical Science","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":42,"is_retracted":false,"has_abstract":true,"ca_institutions":"Discovery Centre","funders":"Genentech","keywords":"Chemical space; Chemotype; Space (punctuation); Combinatorial chemistry; Chemistry; Drug discovery; Nanotechnology; Computational biology; Computer science; Stereochemistry; Biology; Materials science; Biochemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0004586479,0.0003580499,0.0004182718,0.0007390181,0.0003180902,0.001005021,0.0003171418,0.0002579678,0.001130361],"category_scores_gemma":[0.001452785,0.000221721,0.0003166189,0.0005658382,0.0007184559,0.0008229041,0.0006749025,0.0004160304,0.0001888558],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003570908,"about_ca_system_score_gemma":0.0006751749,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001003856,"about_ca_topic_score_gemma":0.001693508,"domain_scores_codex":[0.9997966,0.00005580287,0.00001123901,0.00006079045,0.00004858619,0.00002701746],"domain_scores_gemma":[0.9994776,0.0002554064,0.0001088341,0.00008166712,0.00004754143,0.00002905628],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0008349236,0.0002465973,0.03383609,0.0006045822,0.0001276033,0.0003685586,0.0007395063,0.4383641,0.2816979,0.07602248,0.001119505,0.1660382],"study_design_scores_gemma":[0.00004740656,0.0006284989,0.01360562,0.00004919728,0.00007161829,0.0001976415,0.0004364095,0.867655,0.05881689,0.0500544,0.00837409,0.00006321318],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8383457,0.0008984503,0.1552144,0.0001634362,0.00001205057,0.00008332149,0.0004646909,0.0003588875,0.004459044],"genre_scores_gemma":[0.945733,0.0004888877,0.05284043,0.00003474803,0.000008561401,0.0000766751,0.0003734016,0.00007057514,0.0003736959],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001130361,"threshold_uncertainty_score":0.003781497,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004189465195745585,"score_gpt":0.2491533035453709,"score_spread":0.2449638383496253,"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."}}