Prediction of pH-dependent aqueous solubility of druglike molecules

Journal of Chemical Information and Modeling

Volumn 46, Issue 6, 2006, Pages 2601-2609

  Hansen, Niclas Tue ^a   Kouskoumvekaki, Irene ^a   Jørgensen, Flemming Steen ^b   Brunak, Søren ^a   Jónsdóttir, Svava Ósk ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

DATABASE SYSTEMS; DRUG PRODUCTS; MATHEMATICAL MODELS; NEURAL NETWORKS; PH EFFECTS; SOLUBILITY;

AQUEOUS SOLUBILITY; DATA SETS; DISSOCIATION COEFFICIENTS; ROOT MEAN SQUARE ERRORS (RMSE);

MOLECULES;

DRUG; SOLVENT; WATER;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; CRYSTALLIZATION; DATA BASE; DRUG DESIGN; METHODOLOGY; PH; PHARMACEUTICS; SOLUBILITY; STATISTICAL MODEL; THEORETICAL MODEL;

CHEMISTRY, PHARMACEUTICAL; CRYSTALLIZATION; DATABASES; DRUG DESIGN; HYDROGEN-ION CONCENTRATION; MODELS, CHEMICAL; MODELS, STATISTICAL; MODELS, THEORETICAL; NEURAL NETWORKS (COMPUTER); PHARMACEUTICAL PREPARATIONS; SOFTWARE; SOLUBILITY; SOLVENTS; TECHNOLOGY, PHARMACEUTICAL; WATER;

EID: 33845756389     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci600292q     Document Type: Article

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