{"id":"W2032014579","doi":"10.1055/s-2009-1216490","title":"Free Energy Calculations on the Binding of Natural Latrunculins and Semi-synthetic Derivatives to G-Actin","year":2009,"lang":"en","type":"article","venue":"Planta Medica","topic":"Advanced Fluorescence Microscopy Techniques","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institute on Drug Abuse; Agricultural Research Service; University of British Columbia; University of Illinois at Urbana-Champaign; Chinese Academy of Sciences; Kurukshetra University; University of Illinois at Chicago; National Oceanic and Atmospheric Administration; U.S. Food and Drug Administration; National Science Foundation of Sri Lanka; University of Colombo; U.S. Department of Agriculture; Western Carolina University; International Science Council; National Center for Complementary and Alternative Medicine; China Academy of Traditional Chinese Medicine; National Institutes of Health; National Center for Research Resources; National Institute of Allergy and Infectious Diseases; Türkiye Bilimsel ve Teknolojik Araştırma Kurumu; Hong Kong Polytechnic University; National Science Foundation; Deutsche Krebshilfe; National Natural Science Foundation of China; Tata Trusts; University Grants Commission; Wake Forest University","keywords":"Docking (animal); Cytotoxicity; Actin; Moiety; Chemistry; Stereochemistry; In vitro; Biological activity; Molecular mechanics; Binding site; Small molecule; Biophysics; Biochemistry; Molecular model; Combinatorial chemistry; Molecular dynamics; Biology; Computational chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000760629,0.00009170217,0.00009168821,0.00003578703,0.00007083763,0.000006229582,0.0001785158,0.00006351485,0.000008096057],"category_scores_gemma":[0.0002999383,0.00006358855,0.00002325415,0.00006795339,0.00008809709,0.000002548793,0.00006183728,0.00007708391,5.545297e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000007411461,"about_ca_system_score_gemma":0.00002027457,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000111505,"about_ca_topic_score_gemma":0.00001619978,"domain_scores_codex":[0.9994464,0.00002875252,0.0001138313,0.0001764918,0.0001035646,0.0001309587],"domain_scores_gemma":[0.9995818,0.0000489956,0.00004887627,0.0002490228,0.00001972067,0.00005165932],"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":[0.00003646882,0.00001626644,0.0001801333,0.000002366352,0.000009689942,0.000001404201,0.00008454957,0.000003262968,0.9935667,0.0009082998,0.002539526,0.00265132],"study_design_scores_gemma":[0.0000962204,0.0001805206,0.001348455,0.00006081715,0.000006388674,0.00001204062,0.00007162927,0.00004845991,0.9880686,0.0002056421,0.009813878,0.00008731517],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.980141,0.000339917,0.01468418,0.003582236,0.0000733807,0.0001575622,0.00009429259,0.00002851342,0.0008988908],"genre_scores_gemma":[0.9946364,0.00016401,0.004340122,0.000659499,0.00004986489,0.000007927242,0.00004011298,0.000006867828,0.00009518538],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01449538,"threshold_uncertainty_score":0.2593066,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008807601888096971,"score_gpt":0.2641826864947578,"score_spread":0.2553750846066609,"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."}}