{"id":"W2710320649","doi":"10.1021/acs.inorgchem.7b00526","title":"Solution and Solid State Correlations of Antimalarial Drug Actions: NMR and Crystallographic Studies of Drug Interactions with a Heme Model","year":2017,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Venomous Animal Envenomation and Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Chemistry; Heme; Stereochemistry; Combinatorial chemistry; Mefloquine; Drug; Amodiaquine; Adamantane; Hydrogen bond; Proton NMR; Antimalarial Agent; Nuclear magnetic resonance spectroscopy; Crystallography; Chloroquine; Molecule; Organic chemistry; Malaria; Pharmacology","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":[0.0002854548,0.0002773069,0.0003836855,0.0002518215,0.0003370392,0.0002913564,0.0005458502,0.0004829275,0.002387352],"category_scores_gemma":[0.0005240543,0.0002184548,0.0002123054,0.0003899946,0.0005340085,0.0004678977,0.0002567816,0.0008300747,0.0002876617],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003809762,"about_ca_system_score_gemma":0.0003561441,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002622023,"about_ca_topic_score_gemma":0.00199946,"domain_scores_codex":[0.9998311,0.00004724002,0.000005956594,0.00003412651,0.00005739093,0.00002414407],"domain_scores_gemma":[0.9995967,0.0001685416,0.0000632385,0.00005577639,0.00008351113,0.00003224816],"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":[0.0003874654,0.0001511197,0.0009741395,0.0002319604,0.00005734401,0.0001585901,0.0001305407,0.01079755,0.9786703,0.002780084,0.0009267846,0.004734072],"study_design_scores_gemma":[0.0001903861,0.001038849,0.005336125,0.00002744734,0.00007594921,0.0003172062,0.0002342452,0.1362102,0.8466449,0.001314539,0.008544743,0.00006548868],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9705608,0.00197292,0.02105498,0.0004127257,0.00004489622,0.00003683875,0.0004855706,0.0002363431,0.005194876],"genre_scores_gemma":[0.986021,0.0009338654,0.01099768,0.00006065551,0.000019462,0.00003036693,0.0007898178,0.00002947337,0.001117583],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002622023,"threshold_uncertainty_score":0.007986486,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0209834209781882,"score_gpt":0.2861405070663468,"score_spread":0.2651570860881586,"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."}}