{"id":"W2070684413","doi":"10.1016/j.jmgm.2006.02.010","title":"A theory of mode of action of azolylalkylquinolines as DNA binding agents using automated flexible ligand docking","year":2006,"lang":"en","type":"article","venue":"Journal of Molecular Graphics and Modelling","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":21,"is_retracted":false,"has_abstract":false,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"AutoDock; Docking (animal); Intercalation (chemistry); Moiety; Stereochemistry; Linker; DNA; Chemistry; Protein Data Bank (RCSB PDB); Ligand (biochemistry); Oligonucleotide; Binding site; Crystallography; In silico; Biochemistry; Organic chemistry; Computer science","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003803162,0.0001285724,0.000398954,0.0001940451,0.00005103785,0.00001300031,0.0001036579,0.0001524462,0.000005604202],"category_scores_gemma":[0.00003784753,0.0000997162,0.0002266247,0.0001608437,0.0000827961,0.00008713693,0.00003244423,0.0001522348,2.360076e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001304796,"about_ca_system_score_gemma":0.00003722387,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001061861,"about_ca_topic_score_gemma":0.000001111568,"domain_scores_codex":[0.9988379,0.00003792262,0.000604689,0.0001202297,0.0002628957,0.0001362857],"domain_scores_gemma":[0.998597,0.00009383508,0.0009571501,0.0001006782,0.0002100206,0.00004128178],"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":[0.0001368608,0.0001366206,0.001011965,0.0001690846,0.0001055835,0.000007976078,0.00004292924,0.07285859,0.9237401,0.001229982,5.981922e-7,0.0005596922],"study_design_scores_gemma":[0.0002472321,0.00004396246,0.00004714792,0.0003802373,0.00009898997,0.00002962667,0.00006611172,0.2021354,0.78882,0.008049205,0.000004648959,0.0000774778],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9742095,0.0006888273,0.02487227,0.000007007729,0.00003087184,0.00002714213,0.000008011421,0.00001057836,0.0001457689],"genre_scores_gemma":[0.9979976,0.0004891488,0.001452603,0.00000501062,0.00003835794,2.727701e-7,0.000001719668,0.00001194118,0.000003322255],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1349201,"threshold_uncertainty_score":0.4066308,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05554988175546486,"score_gpt":0.2985220036677906,"score_spread":0.2429721219123257,"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."}}