{"id":"W4379794281","doi":"10.3389/fmolb.2023.1210576","title":"Solvated interaction energy: from small-molecule to antibody drug design","year":2023,"lang":"en","type":"review","venue":"Frontiers in Molecular Biosciences","topic":"Monoclonal and Polyclonal Antibodies Research","field":"Medicine","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada","funders":"","keywords":"Binding affinities; Small molecule; Affinities; Computational biology; Function (biology); Virtual screening; Drug discovery; Computer science; Chemistry; Biology; Bioinformatics; Stereochemistry; Genetics; Biochemistry; Receptor","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0006327445,0.0005481432,0.001652649,0.001438633,0.0001343773,0.0001376405,0.0008014014,0.0002847514,0.00005074157],"category_scores_gemma":[0.0002836365,0.0004206058,0.0004759287,0.002670703,0.0002529622,0.00007543718,0.0003334972,0.0005665598,0.0001575692],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002239468,"about_ca_system_score_gemma":0.0007139221,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001518997,"about_ca_topic_score_gemma":0.00005428253,"domain_scores_codex":[0.9960232,0.000486572,0.0007443477,0.001136696,0.0008408647,0.0007682709],"domain_scores_gemma":[0.9986367,0.0001736539,0.0002039417,0.0004915093,0.00009356061,0.0004006466],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0002544385,0.0003387068,0.0002231358,0.004249045,0.0007101955,0.00324323,0.0003092779,0.00003055633,0.003624525,0.0001228101,0.0331735,0.9537206],"study_design_scores_gemma":[0.0002889797,0.0002951177,0.00002932491,0.01308406,0.0003589766,0.00003771692,0.0002425086,0.0009819947,0.002542076,0.0002452444,0.9811358,0.0007581269],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0002714776,0.9527265,0.04272505,0.0004552363,0.001897212,0.001152688,0.00008172437,0.0001081719,0.0005819143],"genre_scores_gemma":[0.00002992268,0.9748761,0.02097887,0.0004204581,0.0001761493,0.0001604896,0.0004637965,0.00008085868,0.002813357],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.9529625,"threshold_uncertainty_score":0.9998246,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08134322969236749,"score_gpt":0.3918960565985892,"score_spread":0.3105528269062218,"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."}}