{"id":"W3209392623","doi":"10.1021/acsomega.1c03582","title":"Tailored Parameterization of the LIE Method for Calculating the Binding Free Energy of Vps34–Inhibitor Complexes","year":2021,"lang":"en","type":"article","venue":"ACS Omega","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; University of Calgary","funders":"Universidad de Medellín; Government of Alberta; University of Calgary; Ministerio de Ciencia, Tecnología e Innovación","keywords":"Energy (signal processing); Chemistry; Mathematics; Physics; Quantum mechanics","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0001229972,0.00007850126,0.0001226971,0.00001254562,0.0000797734,0.00001047297,0.0002175521,0.00008632366,9.491688e-7],"category_scores_gemma":[0.000367623,0.00004980001,0.0001036307,0.0001213069,0.00005928854,0.000002490155,0.0001880529,0.00003509241,3.942322e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000004812009,"about_ca_system_score_gemma":0.00005095396,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002519674,"about_ca_topic_score_gemma":0.00005154518,"domain_scores_codex":[0.9993802,0.00007907167,0.0001942646,0.0001474713,0.00009116827,0.0001077711],"domain_scores_gemma":[0.9992235,0.00006562173,0.0001626436,0.0004170351,0.0001168799,0.00001431065],"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":[0.00001986577,0.000009590073,0.0002757717,0.00002527035,0.00004409981,1.357422e-7,0.00003824673,0.0002000756,0.9908733,0.006267453,0.0001310914,0.0021151],"study_design_scores_gemma":[0.0002763477,0.00005257015,0.0003287969,0.00001603266,0.00002834733,0.000004374046,0.00006558938,0.0009661435,0.9912776,0.004586323,0.002334442,0.00006342708],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.864891,0.0003531993,0.1340006,0.0002601638,0.0001516765,0.0001346332,0.0000910562,0.000003458772,0.0001141702],"genre_scores_gemma":[0.9797801,0.00001597938,0.01968006,0.0001352009,0.0001051601,0.0000165524,0.0001087132,0.00001189395,0.0001463321],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1148891,"threshold_uncertainty_score":0.2030785,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01188902522825688,"score_gpt":0.2620266850308525,"score_spread":0.2501376598025957,"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."}}