{"id":"W4392052723","doi":"10.54254/2977-3903/6/2024056","title":"Protein structure prediction based on deep learning: HER2 in complex with a covalent inhibitor","year":2024,"lang":"en","type":"article","venue":"Advances in Engineering Innovation","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"","keywords":"Chemistry; Covalent bond; Docking (animal); Monomer; Protein structure; Biochemistry; Biophysics; Cancer research; Biology; 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":[0.000287792,0.0007003553,0.0006840579,0.0004920752,0.0003010824,0.0005008913,0.0006659276,0.0007915953,0.001497064],"category_scores_gemma":[0.0005882583,0.0003242241,0.000639291,0.0004807294,0.0002121522,0.0006004079,0.000334921,0.0007130329,0.0002495357],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008164883,"about_ca_system_score_gemma":0.0007281374,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009108334,"about_ca_topic_score_gemma":0.007735406,"domain_scores_codex":[0.999896,0.00001695485,0.000005578466,0.0000309074,0.0000256301,0.00002488819],"domain_scores_gemma":[0.9998477,0.00005282863,0.00002663059,0.00001564673,0.00003625064,0.00002100947],"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":[0.0006459969,0.0003527154,0.01115429,0.0002301463,0.000218478,0.0006023964,0.00005700133,0.9013218,0.03570012,0.002116929,0.004166054,0.04343405],"study_design_scores_gemma":[0.000005756001,0.00001082797,0.0002302777,8.790663e-7,0.000004145698,0.00001099657,0.000003164658,0.9976711,0.00175954,0.0001952899,0.0001053682,0.000002558696],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8617788,0.0009027836,0.1292863,0.0004519912,0.00005568122,0.00006645251,0.001379065,0.002816887,0.003262198],"genre_scores_gemma":[0.9764147,0.0002211327,0.02053834,0.00008383435,0.00001323244,0.00003431901,0.001590567,0.00006443755,0.001039451],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009108334,"threshold_uncertainty_score":0.01811063,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008612731936615778,"score_gpt":0.2610949630652268,"score_spread":0.252482231128611,"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."}}