{"id":"W2006082050","doi":"10.1016/j.jmgm.2011.06.005","title":"QM and QM/MD simulations of the Vinca alkaloids docked to tubulin","year":2011,"lang":"en","type":"article","venue":"Journal of Molecular Graphics and Modelling","topic":"Cancer therapeutics and mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Mitacs; Ministry of Advanced Education, Government of Alberta","keywords":"Vinca; Vinca alkaloid; Catharanthus roseus; Vinorelbine; Vindesine; Tubulin; Chemistry; Vinblastine; Stereochemistry; Microtubule; Pharmacology; Biology; Vincristine; Biochemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002124557,0.0001054209,0.0001523127,0.00007930915,0.00006993487,0.00001395834,0.0001326462,0.00008855908,0.000002428338],"category_scores_gemma":[0.000009566593,0.00008035809,0.000115882,0.00009811347,0.00005386016,0.000004276082,0.00007634538,0.0001119906,4.986471e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000003697426,"about_ca_system_score_gemma":0.00004726481,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002414945,"about_ca_topic_score_gemma":0.00001510085,"domain_scores_codex":[0.999302,0.00003318961,0.0002692932,0.000131038,0.0001434258,0.0001210014],"domain_scores_gemma":[0.9993735,0.000007466049,0.0001661907,0.0001775302,0.0001776007,0.00009771092],"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":[0.0001236541,0.000052974,0.0001823592,0.00001533114,0.0001406954,0.000003307456,0.0003251713,0.01582637,0.9757004,0.006495161,0.00001510804,0.001119506],"study_design_scores_gemma":[0.001034393,0.0008296528,0.000270214,0.00009970477,0.000198184,0.00007748203,0.0001269026,0.01356616,0.9566787,0.02139717,0.00545465,0.0002667037],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8155296,0.002403211,0.1817506,0.00009616512,0.0000853422,0.00008067102,0.000007325401,9.389192e-7,0.00004614998],"genre_scores_gemma":[0.9939879,0.001823994,0.003628485,0.0004862749,0.00004330961,0.000001054875,0.000001239687,0.00001564711,0.00001212453],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1784583,"threshold_uncertainty_score":0.3276908,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02485869335759446,"score_gpt":0.2388683545904867,"score_spread":0.2140096612328922,"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."}}