{"id":"W4404860899","doi":"10.1021/acsomega.4c07808","title":"Evaluating the Anticancer Properties of Novel Piscidinol A Derivatives: Insights from DFT, Molecular Docking, and Molecular Dynamics Studies","year":2024,"lang":"en","type":"article","venue":"ACS Omega","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"North South University; King Saud University","keywords":"Docking (animal); Molecular dynamics; Computational biology; Chemistry; Computational chemistry; Nanotechnology; Biology; Materials science; Medicine","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":[0.0001717909,0.000603596,0.000516855,0.0003500461,0.0004618393,0.0004052503,0.0005232595,0.0005257514,0.001872678],"category_scores_gemma":[0.0002685228,0.0001796367,0.0004235663,0.0002904515,0.0002329968,0.0003773599,0.0002959204,0.0004622615,0.0001682637],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005106661,"about_ca_system_score_gemma":0.0005983747,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004770511,"about_ca_topic_score_gemma":0.006007686,"domain_scores_codex":[0.999951,0.00001048733,0.000002307617,0.000004574894,0.00001822105,0.00001347596],"domain_scores_gemma":[0.9999255,0.00003342738,0.0000107192,0.000005280512,0.00001560536,0.000009399912],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003531864,0.0002820245,0.00345702,0.0004386745,0.0000750085,0.0005626314,0.0001079251,0.9282973,0.03665277,0.0150388,0.001345499,0.01338909],"study_design_scores_gemma":[0.00003843787,0.0001595885,0.000585796,0.00001494197,0.00002385144,0.00002377212,0.00006297287,0.9930921,0.004256978,0.001039989,0.0006910851,0.00001048457],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9726638,0.001200412,0.0110814,0.000408816,0.00004643703,0.00005730654,0.0004330509,0.0001551196,0.01395366],"genre_scores_gemma":[0.9933252,0.0008872021,0.004665948,0.00003794292,0.000007985622,0.00007554181,0.0002312296,0.00001774562,0.0007511377],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004770511,"threshold_uncertainty_score":0.009485483,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.09521356742827053,"score_gpt":0.3360310164562216,"score_spread":0.2408174490279511,"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."}}