In silico classification of solubility using binary k-nearest neighbor and physicochemical descriptors

QSAR and Combinatorial Science

Volumn 26, Issue 4, 2007, Pages 452-459

  Fredsted, Berith ^a,b   Brockhoff, Per B ^b   Vind, Christian ^a   Padkjær, Søren B ^a   Refsgaard, Hanne H F ^a  

^a NOVO NORDISK A S   (Denmark)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

Classification; Fragment analysis; In silico prediction; k Nearest neighbor; Turbidimetric solubility

Indexed keywords

DRUG DELIVERY; MOTION COMPENSATION; NEAREST NEIGHBOR SEARCH;

DESCRIPTORS; DRUG CANDIDATES; FRAGMENT ANALYSE; IN SILICO PREDICTION; IN-SILICO; PHYSICO-CHEMICAL DESCRIPTORS; SILICO PREDICTION; STRUCTURAL FRAGMENTS; TEST SETS; TURBIDIMETRIC SOLUBILITY;

SOLUBILITY;

ARTICLE; CHEMICAL STRUCTURE; COMPUTER MODEL; PH; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; SOLUBILITY; TURBIDIMETRY;

EID: 34250660214     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200610099     Document Type: Article

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