New and original pKa prediction method using grid molecular interaction fields

Journal of Chemical Information and Modeling

Volumn 47, Issue 6, 2007, Pages 2172-2181

  Milletti, Francesca ^a   Storchi, Loriano ^b   Sforna, Gianluca ^b   Cruciani, Gabriele ^a  

^a UNIVERSITY OF PERUGIA   (Italy)

^b Molecular Discovery Limited   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; DRUG PRODUCTS; IONIZATION; SOLUBILITY; SPECTRUM ANALYZERS;

HIGH-THROUGHPUT MEASUREMENTS; LIPOPHILICITY; MOLECULAR FRAGMENTS; MOLECULAR INTERACTION FIELDS;

MOLECULAR DYNAMICS;

DRUG; FURAN DERIVATIVE; ION; NITROGEN; PHENOL DERIVATIVE; SIMULANOL; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; FACTUAL DATABASE;

DATABASES, FACTUAL; FURANS; IONS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; NITROGEN; PHARMACEUTICAL PREPARATIONS; PHENOLS;

EID: 37249023309     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci700018y     Document Type: Article

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