On-the-fly selection of a training set for aqueous solubility prediction

Molecular Pharmaceutics

Volumn 4, Issue 4, 2007, Pages 489-497

  Zhang, Hongzhou ^a,b   Ando, Howard Y ^a   Chen, Linna ^a,c   Lee, Pil H ^a  

^a PFIZER INC   (United States)

^b ELI LILLY AND COMPANY   (United States)

^c One World Trade Center ^*  (United States)

Author keywords

Accuracy; Aqueous solubility; Average similarity; Descriptors; Global prediction; Local prediction; On the fly selection; Precision; QSPR; Tanimoto coefficients; Test set; Training set

Indexed keywords

AQUEOUS SOLUTION; ARTICLE; CORRELATIONAL STUDY; DRUG SOLUBILITY; MOLECULAR BIOLOGY; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION;

DATABASES, FACTUAL; MODELS, CHEMICAL; PHARMACEUTICAL PREPARATIONS; PREDICTIVE VALUE OF TESTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS; SOFTWARE DESIGN; SOLUBILITY; THERMODYNAMICS; WATER;

EID: 34548177572     PISSN: 15438384     EISSN: 15438392     Source Type: Journal    
DOI: 10.1021/mp0700155     Document Type: Article

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