{"id":"W4413103698","doi":"10.1021/acs.jcim.5c00828","title":"How Do Food Compounds Interact with Their Protein Targets? Alternative Modes for Protein Binding","year":2025,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Artificial Intelligence in Medicine (Canada)","funders":"European Regional Development Fund; Ministerio de Ciencia, Tecnología e Innovación Productiva","keywords":"Food protein; Chemistry; Protein–protein interaction; Computational biology; Food science; Computer science; Biochemistry; Biology","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":[0.0003409703,0.000495741,0.0008495435,0.0006753316,0.0004103949,0.001025715,0.0005457342,0.0007223261,0.002743504],"category_scores_gemma":[0.0006315694,0.0004266969,0.0009822733,0.0008410104,0.0005403354,0.001225913,0.0004717303,0.0005621893,0.0009560125],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000442973,"about_ca_system_score_gemma":0.0002206789,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001110143,"about_ca_topic_score_gemma":0.001615935,"domain_scores_codex":[0.9995616,0.0000673654,0.00002283449,0.0001206466,0.000152668,0.00007479903],"domain_scores_gemma":[0.9997916,0.00007019581,0.00006166324,0.000029509,0.00003518764,0.00001195035],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001148476,0.0002425272,0.05343822,0.002219175,0.001184388,0.001900044,0.0003707449,0.01539708,0.8649366,0.01000102,0.002142477,0.04701931],"study_design_scores_gemma":[0.0002160507,0.001416975,0.2077347,0.0001892532,0.001256878,0.005298763,0.001530758,0.1050347,0.6120853,0.01430802,0.0506928,0.0002357344],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.961109,0.01246409,0.01532673,0.0005301582,0.00003916159,0.00006214291,0.001037906,0.0002556395,0.009175255],"genre_scores_gemma":[0.9834993,0.005115289,0.00838218,0.0003679193,0.00001526504,0.00005080941,0.0007570054,0.00005147172,0.00176078],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002743504,"threshold_uncertainty_score":0.009177983,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03023284487313136,"score_gpt":0.2908562213066471,"score_spread":0.2606233764335157,"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."}}