{"id":"W2318095115","doi":"10.2174/13816128113199990599","title":"Solvation Models: Theory and Validation","year":2014,"lang":"en","type":"review","venue":"Current Pharmaceutical Design","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada","funders":"","keywords":"Solvation; Implicit solvation; Statistical physics; Solvation shell; Chemistry; Computer science; Transferability; Computational chemistry; Physics; Machine learning; Molecule","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":[0.004461066,0.001400378,0.002393417,0.00190591,0.0006973104,0.002223551,0.003932795,0.00222438,0.003717044],"category_scores_gemma":[0.01184406,0.0008067087,0.001541045,0.001928893,0.002353664,0.003701083,0.002429308,0.002680981,0.001847978],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001865689,"about_ca_system_score_gemma":0.002027077,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005372163,"about_ca_topic_score_gemma":0.001599403,"domain_scores_codex":[0.9983323,0.0006645929,0.0001051202,0.0002080175,0.0006140188,0.00007604187],"domain_scores_gemma":[0.9950157,0.003398829,0.0002329758,0.0003795607,0.0008786129,0.00009438008],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00007846442,0.0001012157,0.00155608,0.003783847,0.000281465,0.0001763019,0.0002158271,0.3591404,0.001561041,0.4281706,0.0126236,0.1923113],"study_design_scores_gemma":[0.00004167874,0.0001091319,0.000588182,0.00143229,0.00008893763,0.000191468,0.00009776667,0.5862867,0.002652192,0.3059005,0.1025068,0.0001043804],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"review","genre_scores_codex":[0.01209558,0.1664582,0.7797343,0.005952351,0.0007791725,0.000251756,0.001309949,0.001165404,0.03225336],"genre_scores_gemma":[0.3225717,0.3488501,0.3049158,0.002405062,0.001891843,0.00173148,0.003914599,0.001600666,0.01211874],"genre_candidate":"review","genre_consensus":null,"teacher_disagreement_score":0.005372163,"threshold_uncertainty_score":0.02359265,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.3498119902413572,"score_gpt":0.4883108047712395,"score_spread":0.1384988145298823,"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."}}