Comparative evaluation of in silico pKa prediction tools on the gold standard dataset

QSAR and Combinatorial Science

Volumn 28, Issue 10, 2009, Pages 1148-1155

  Balogh, György T ^a   Gyarmati, Benjámin ^a   Nagy, Balázs ^a   Molnár, László ^a   Keseru, György M ^a  

^a GEDEON RICHTER LTD   (Hungary)

Author keywords

ACDpKa; Drug design; Epik; Gold standard set; Ionization constant; Marvin pKa; Molecular modeling; Pallas pKa; pKa prediction; VCC pKa

Indexed keywords

ALBENDAZOLE; AMILORIDE; AMITROLE; AZITHROMYCIN; CAFFEINE; CHLOROTHIAZIDE; DOPA; ENALAPRILAT; GUANIDINE DERIVATIVE; HEXACHLOROPHENE; HYDROXYL GROUP; MALEIC HYDRAZIDE; MANNITOL; METHOTREXATE; PHENYTOIN; PRIMAQUINE; PROMETHAZINE; QUININE; QUINUCLIDINE; SETHOXYDIM; SUCROSE; THEOPHYLLINE; TRALKOXYDIM; UNCLASSIFIED DRUG;

ARTICLE; COMPUTER MODEL; GOLD STANDARD; PHYSICAL CHEMISTRY; PKA; PREDICTION; PRIORITY JOURNAL;

EID: 75249101196     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200960036     Document Type: Article

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