{"id":"W2180515738","doi":"10.1021/ci060056y","title":"A Structure-Based 3D-QSAR Study of Anthrapyrazole Analogues of the Anticancer Agents Losoxantrone and Piroxantrone","year":2006,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Cancer therapeutics and mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":21,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"National Cancer Institute","keywords":"Topoisomerase; Quantitative structure–activity relationship; Chemistry; Stereochemistry; DNA; Cleavage (geology); Hydrogen bond; Cell growth; Molecular model; Biochemistry; Biology; Molecule; Organic chemistry","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":[0.0008027102,0.0007483731,0.001396428,0.0004463162,0.0001219729,0.0005178128,0.00046113,0.0004394184,0.0006608734],"category_scores_gemma":[0.001057615,0.0002608372,0.001565135,0.0006255437,0.0002336742,0.0002832105,0.000200866,0.0005652358,0.0001230534],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004747002,"about_ca_system_score_gemma":0.0004380876,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005439783,"about_ca_topic_score_gemma":0.004341702,"domain_scores_codex":[0.9997036,0.0001323365,0.00001790883,0.00004353849,0.00007284346,0.0000297886],"domain_scores_gemma":[0.9995969,0.0002463786,0.0000631516,0.00001747676,0.00006332276,0.00001285486],"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":[0.0004440042,0.0003036839,0.003372887,0.0003061662,0.0003140143,0.0001417029,0.00002490235,0.9359795,0.04615457,0.0003109339,0.0002154016,0.0124323],"study_design_scores_gemma":[0.00009029427,0.001746083,0.00624736,0.00001541483,0.0002558915,0.00006787747,0.00002649985,0.9723149,0.01831744,0.0001072259,0.0007819645,0.00002896384],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9727089,0.002868141,0.02181907,0.000133961,0.00002644978,0.00008945823,0.0008856069,0.0001372294,0.001331211],"genre_scores_gemma":[0.9920661,0.0007705271,0.006042158,0.00002845077,0.000007901654,0.00004143315,0.0008003333,0.000006159609,0.0002370551],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005439783,"threshold_uncertainty_score":0.01081628,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01228764133713846,"score_gpt":0.2533609203064685,"score_spread":0.24107327896933,"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."}}