{"id":"W4414071068","doi":"10.5267/j.ccl.2025.8.003","title":"Waste recovered caffeine as a sustainable corrosion inhibitor and therapeutic lead: A combined DFT, MD &amp; docking approach","year":2025,"lang":"en","type":"article","venue":"Current Chemistry Letters","topic":"Corrosion Behavior and Inhibition","field":"Materials Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Caffeine; Adsorption; Docking (animal); Molecular dynamics; Corrosion inhibitor; Corrosion; Molecule","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0002390766,0.0002683974,0.0002688855,0.00006691131,0.0002880413,0.0002145824,0.000196097,0.00009725305,0.0001826641],"category_scores_gemma":[0.00005832093,0.000256805,0.00008485272,0.0002529783,0.0001403009,0.0001701951,0.00020976,0.0002479952,0.00002357767],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001942981,"about_ca_system_score_gemma":0.00006834169,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002019415,"about_ca_topic_score_gemma":6.043654e-7,"domain_scores_codex":[0.9983349,0.00005348348,0.0003255491,0.0005663628,0.000269717,0.0004499275],"domain_scores_gemma":[0.9992641,0.00004872583,0.0001322065,0.0003714084,0.00008662092,0.00009697842],"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":[0.0001232486,0.0001563193,0.000279941,0.0005174438,0.000001236979,0.00000391771,0.0001663433,0.00003563979,0.9927737,0.00004322498,0.005061854,0.0008371139],"study_design_scores_gemma":[0.001258091,0.00001185209,0.00002014912,0.000321068,0.00005842635,0.00001528838,0.0003846296,0.0002105398,0.9932109,0.0001138611,0.00407807,0.0003171501],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9944687,0.000948643,0.002646777,0.0005846428,0.0005475082,0.0003462325,0.00001734708,0.0001220993,0.0003180677],"genre_scores_gemma":[0.9986371,0.00005670607,0.00008840216,0.0001978669,0.0001295232,0.00008955548,0.0001453497,0.00001972541,0.0006357039],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004168485,"threshold_uncertainty_score":0.9999884,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01621834801411561,"score_gpt":0.2661221216032036,"score_spread":0.249903773589088,"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."}}