In silico ADME modeling 3: Computational models to predict human intestinal absorption using sphere exclusion and kNN QSAR methods

QSAR and Combinatorial Science

Volumn 26, Issue 5, 2007, Pages 653-668

  Gunturi, Sitarama B ^a   Narayanan, Ramamurthi ^a  

^a TATA CONSULTANCY SERVICES   (India)

Author keywords

ADMET; Genetic algorithms; Human intestinal absorption; k Nearest neighbor QSAR; QSPR; Sphere exclusion algorithm

Indexed keywords

BENCHMARKING; COMPUTATIONAL CHEMISTRY; HYDROGEN BONDS; LEARNING ALGORITHMS; MOTION COMPENSATION; NEAREST NEIGHBOR SEARCH; ORGANIC COMPOUNDS; PERSONNEL TRAINING; SPHERES; STRUCTURAL OPTIMIZATION;

ADMET; COMPUTATIONAL MODELLING; DESCRIPTORS; EXCLUSION ALGORITHMS; HUMAN INTESTINAL ABSORPTIONS; IN-SILICO; K-NEAR NEIGHBOR QSAR; Q EXT; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; SPHERE EXCLUSION ALGORITHM;

GENETIC ALGORITHMS;

ORGANIC COMPOUND;

ARTICLE; CALCULATION; COMPUTER MODEL; DRUG ABSORPTION; DRUG DISTRIBUTION; DRUG ELIMINATION; DRUG METABOLISM; GENETIC ALGORITHM; HYDROGEN BOND; INTESTINE ABSORPTION; LIPOPHILICITY; MATHEMATICAL MODEL; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 34250658541     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200630094     Document Type: Article

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