{"id":"W2509646124","doi":"10.1007/s10822-016-9947-7","title":"SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling","year":2016,"lang":"en","type":"article","venue":"Journal of Computer-Aided Molecular Design","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":32,"is_retracted":false,"has_abstract":false,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"Alberta Prion Research Institute; National Research Council Canada","keywords":"Solvation; Partition coefficient; Chemistry; Outlier; Thermodynamics; Tautomer; Transferability; Molecular dynamics; Computational chemistry; Implicit solvation; Statistical physics; Solvent; Mathematics; Physics; Statistics; Stereochemistry; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001363968,0.001996824,0.002641906,0.001399441,0.002200965,0.001136452,0.006234467,0.002571736,0.01799212],"category_scores_gemma":[0.002851902,0.001103859,0.001437269,0.001357306,0.0005595051,0.001406106,0.001247032,0.002563262,0.002221291],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001937851,"about_ca_system_score_gemma":0.003339791,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0104631,"about_ca_topic_score_gemma":0.0135533,"domain_scores_codex":[0.9993221,0.000246931,0.00003434524,0.00005840634,0.0002192381,0.0001190905],"domain_scores_gemma":[0.9986591,0.0006219536,0.00007139844,0.0001581152,0.0003830283,0.0001063604],"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":[0.0006152486,0.0004062403,0.001475116,0.001424958,0.000288354,0.0007659788,0.0005044732,0.8421101,0.01141769,0.06816451,0.04161114,0.03121623],"study_design_scores_gemma":[0.0001337759,0.00007206891,0.0002251953,0.00004733924,0.00004080614,0.00003994283,0.00004596926,0.9863026,0.004461847,0.004008549,0.004580555,0.00004136025],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.4805689,0.002153651,0.4210671,0.001450182,0.0008285153,0.0008213563,0.01724058,0.01948807,0.0563816],"genre_scores_gemma":[0.7183944,0.0007144707,0.2547928,0.0007700806,0.0001938437,0.002298374,0.007183312,0.008953121,0.00669963],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.01799212,"threshold_uncertainty_score":0.0601896,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01240684114114792,"score_gpt":0.2337095931334351,"score_spread":0.2213027519922872,"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."}}