{"id":"W2558914805","doi":"10.1107/s2053273314090287","title":"Application of 3D-RISM to Water Placement","year":2014,"lang":"en","type":"article","venue":"Acta Crystallographica Section A Foundations and Advances","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Vertex Pharmaceuticals (Canada)","funders":"","keywords":"Ligand (biochemistry); Molecule; Particle (ecology); Chemistry; Chemical physics; Biological system; Receptor; Biology; Ecology; Biochemistry; Organic chemistry","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":[0.001192742,0.001108951,0.001690463,0.001559182,0.001121441,0.001836252,0.003000809,0.002021481,0.00888823],"category_scores_gemma":[0.003256985,0.0009673476,0.001342625,0.001587989,0.0008998047,0.001181318,0.001955484,0.001530966,0.001697895],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001626119,"about_ca_system_score_gemma":0.002966508,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0112931,"about_ca_topic_score_gemma":0.007631574,"domain_scores_codex":[0.9995322,0.000144266,0.00002419403,0.00006280973,0.0001735809,0.00006286828],"domain_scores_gemma":[0.9988639,0.0005532421,0.00009113034,0.0001651744,0.0002551408,0.00007140041],"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":[0.0001893316,0.0001287519,0.001899536,0.0004988518,0.00009536911,0.0005163997,0.0002770624,0.9036862,0.005944278,0.04326452,0.00553687,0.03796291],"study_design_scores_gemma":[0.00002889164,0.00001488369,0.0001117158,0.00001347349,0.000006408151,0.00002699134,0.00002726465,0.9891375,0.001081322,0.007136035,0.002399796,0.00001579852],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1060404,0.001007706,0.8517094,0.00132885,0.0004199616,0.0004358533,0.003811663,0.008431379,0.02681482],"genre_scores_gemma":[0.3420948,0.0008260027,0.6482459,0.0004617729,0.0001249982,0.0006239129,0.001901258,0.001662981,0.004058435],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.0112931,"threshold_uncertainty_score":0.02973402,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005273624355582243,"score_gpt":0.2363907794725021,"score_spread":0.2311171551169198,"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."}}