{"id":"W2921779800","doi":"10.1021/acsomega.8b01764","title":"Characterization of Drug-like Chemical Space for Cytotoxic Marine Metabolites Using Multivariate Methods","year":2019,"lang":"en","type":"article","venue":"ACS Omega","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Ministry of Advanced Education and Skills Development","keywords":"Lipinski's rule of five; Chemistry; Stereochemistry; Cytotoxic T cell; Metabolomics; Drug; Biology; Pharmacology; Biochemistry; Chromatography; In vitro; Gene","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":[0.0006430777,0.0005941718,0.0006463804,0.0009393091,0.0003291107,0.0009235052,0.0006313216,0.0003996203,0.003041174],"category_scores_gemma":[0.001941019,0.0001825463,0.001110296,0.0009072903,0.0006021698,0.001315837,0.0007044204,0.00102077,0.0004116685],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002803251,"about_ca_system_score_gemma":0.0007534519,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001182657,"about_ca_topic_score_gemma":0.001566581,"domain_scores_codex":[0.9998129,0.00006814243,0.00001113539,0.00003471404,0.00005295876,0.00002029322],"domain_scores_gemma":[0.9994301,0.000276948,0.0000949816,0.00009366578,0.00006350267,0.00004083168],"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":[0.0005874872,0.0003301163,0.01340962,0.0009484827,0.0002852367,0.0002661608,0.0001166804,0.7123313,0.05330129,0.05054482,0.004361103,0.1635176],"study_design_scores_gemma":[0.0000184079,0.0001145488,0.001699526,0.00001552642,0.00003342567,0.00007115226,0.00004932622,0.9699289,0.00690807,0.01853281,0.002595003,0.00003327015],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.252766,0.002289702,0.7350774,0.000785389,0.00005997724,0.0001557226,0.002363638,0.001391653,0.005110559],"genre_scores_gemma":[0.8374027,0.00207589,0.1553147,0.0002135655,0.00006501571,0.0002365132,0.002866635,0.0002344541,0.001590649],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.003041174,"threshold_uncertainty_score":0.01017374,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02747932285535187,"score_gpt":0.3388752946232655,"score_spread":0.3113959717679136,"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."}}