{"id":"W2103034037","doi":"10.1039/c5sc02678d","title":"Accurate calculation of the absolute free energy of binding for drug molecules","year":2015,"lang":"en","type":"article","venue":"Chemical Science","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":398,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Imperial College London; Ministero dello Sviluppo Economico; University of Southampton; Ontario Ministry of Economic Development and Innovation; Engineering and Physical Sciences Research Council; Genome Canada; Wellcome Trust; Wellcome; University of California, Irvine; GlaxoSmithKline; Eli Lilly and Company","keywords":"Molecule; Absolute (philosophy); Energy (signal processing); Computational chemistry; Drug; Chemistry; Mathematics; Medicine; Statistics; Pharmacology; Organic chemistry; Epistemology; Philosophy","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01227780623073879,"score_gpt":0.2559389484554257,"score_spread":0.2436611422246869,"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."}}