{"id":"W2048586347","doi":"10.1002/jcc.10361","title":"Pattern recognition strategies for molecular surfaces: III. Binding site prediction with a neural network","year":2004,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":58,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"Alexander von Humboldt-Stiftung","keywords":"Artificial neural network; Artificial intelligence; Pattern recognition (psychology); Computer science; Computational biology; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004726294,0.0001706345,0.0002215218,0.00006736605,0.0001222311,0.000275003,0.0003231659,0.00006157965,0.000005867842],"category_scores_gemma":[0.00003161388,0.0001559113,0.0001370787,0.0003190344,0.00004303898,0.001070351,0.0000495078,0.0002167607,0.000002377453],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001403785,"about_ca_system_score_gemma":0.0005611216,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004245087,"about_ca_topic_score_gemma":9.453604e-7,"domain_scores_codex":[0.9984158,0.00004943017,0.0004996729,0.0002292965,0.0005886831,0.0002171403],"domain_scores_gemma":[0.9982537,0.0003282373,0.0005462187,0.0001106259,0.0006566253,0.0001045967],"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":[0.00006761737,0.00005563362,0.0001030058,0.00005029193,0.00006901006,0.00003618957,0.0001672261,0.9926486,0.001988808,0.0001437428,0.00008885226,0.004581027],"study_design_scores_gemma":[0.004364588,0.0004635283,0.002617213,0.0004657928,0.00007816002,0.001427807,0.0001611483,0.6755784,0.006737661,0.3075201,0.0001449554,0.0004406695],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4776687,0.00005823357,0.5217068,0.0002893061,0.0001145709,0.00006968375,0.00001692338,0.00002321994,0.00005253169],"genre_scores_gemma":[0.7897826,0.000002487054,0.209728,0.000123641,0.0002672233,0.000006619738,0.00007203714,0.00001317526,0.000004197005],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.3170702,"threshold_uncertainty_score":0.6357877,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0190692723254526,"score_gpt":0.2691487710316433,"score_spread":0.2500794987061907,"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."}}