{"id":"W2785596612","doi":"10.1021/acs.biochem.7b01297","title":"Activity of Topotecan toward the DNA/Topoisomerase I Complex: A Theoretical Rationalization","year":2018,"lang":"en","type":"article","venue":"Biochemistry","topic":"Cancer therapeutics and mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":21,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Türkiye Bilimsel ve Teknolojik Araştırma Kurumu","keywords":"Topoisomerase; Chemistry; DNA; Stereochemistry; Hydrogen bond; Active site; Topotecan; DNA supercoil; Biochemistry; Enzyme; Molecule; Biology; DNA replication; Organic chemistry; Genetics","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":[0.0002767048,0.0007718653,0.0007047716,0.0007561633,0.001113179,0.00116773,0.001216648,0.001007892,0.003377476],"category_scores_gemma":[0.0006928097,0.000474014,0.0007789035,0.0004443676,0.001088964,0.0009320284,0.0005345558,0.0006876486,0.0003464119],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001463558,"about_ca_system_score_gemma":0.001306988,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006235247,"about_ca_topic_score_gemma":0.003627046,"domain_scores_codex":[0.9998538,0.00003249754,0.000004711572,0.00001977688,0.00005334221,0.00003572671],"domain_scores_gemma":[0.9998123,0.00008864841,0.00002270504,0.00001404469,0.00003771401,0.00002475339],"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":[0.00008665434,0.0001072288,0.001054162,0.00026933,0.0000463703,0.0004172794,0.00008330955,0.9163267,0.01350511,0.06327278,0.0005835741,0.004247535],"study_design_scores_gemma":[0.0000259739,0.0000319645,0.0002262229,0.000009141135,0.0000153465,0.00002283196,0.00002892435,0.9916013,0.001105834,0.006428058,0.000494647,0.000009664303],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7914781,0.0026784,0.1187792,0.002124068,0.0002014484,0.0002193977,0.0008134872,0.0002640941,0.08344182],"genre_scores_gemma":[0.9793805,0.00161191,0.01496243,0.0001479025,0.00004846999,0.0003302437,0.0003009205,0.00009709704,0.003120579],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006235247,"threshold_uncertainty_score":0.01239789,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01785260785213929,"score_gpt":0.2787324090534382,"score_spread":0.2608798012012989,"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."}}