{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005268664,0.0006394215,0.0006085206,0.0006123842,0.0006000767,0.000412236,0.001212543,0.000858294,0.009736559],"category_scores_gemma":[0.0008154782,0.0002454614,0.0006907537,0.000484574,0.0003642272,0.0003541891,0.0003283572,0.0005748465,0.0006688779],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008830252,"about_ca_system_score_gemma":0.0006040279,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005742387,"about_ca_topic_score_gemma":0.006786557,"domain_scores_codex":[0.999863,0.00004656974,0.000005094033,0.00001976379,0.00003680493,0.00002866295],"domain_scores_gemma":[0.9996181,0.0002872259,0.00003224989,0.00001200633,0.00003031282,0.00002006995],"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":[0.000485775,0.0002383556,0.00158613,0.0009051582,0.0001229929,0.0004747353,0.0001212116,0.9065133,0.01991375,0.04624494,0.003713651,0.01967991],"study_design_scores_gemma":[0.0001784531,0.0002434307,0.001522957,0.00005747702,0.00004976205,0.00009933641,0.00007938201,0.9824187,0.003307619,0.009697982,0.002313805,0.00003116977],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7613536,0.006665613,0.1611167,0.002075975,0.0003528475,0.0003290209,0.002301509,0.0004568987,0.06534787],"genre_scores_gemma":[0.9620032,0.001983094,0.02450065,0.0003327777,0.00003617223,0.0004290347,0.0009969848,0.0001009542,0.009617164],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009736559,"threshold_uncertainty_score":0.03257209,"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."}}