Gaussian processes for classification: QSAR modeling of ADMET and target activity

Journal of Chemical Information and Modeling

Volumn 50, Issue 6, 2010, Pages 1053-1061

  Obrezanova, Olga ^a   Segall, Matthew D ^a  

^a OPTIBRIUM LTD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL CHEMISTRY; DECISION TREES; GAUSSIAN NOISE (ELECTRONIC); LEAST SQUARES APPROXIMATIONS; PREDICTIVE ANALYTICS; RANDOM FORESTS; REGRESSION ANALYSIS; SUPPORT VECTOR MACHINES;

BUILDING CATEGORIES; CLASSIFICATION TECHNIQUE; GAUSSIAN PROCESSES; GAUSSIAN PROCESSES REGRESSIONS; PARTIAL LEAST SQUARE (PLS); PREDICTIVE MODELS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING; TARGET ACTIVITY;

GAUSSIAN DISTRIBUTION;

DRUG; POTASSIUM CHANNEL HERG; WATER;

ARTICLE; ARTIFICIAL INTELLIGENCE; BIOLOGICAL MODEL; BLOOD BRAIN BARRIER; CHEMISTRY; CLASSIFICATION; DECISION TREE; DRUG ANTAGONISM; DRUG DEVELOPMENT; HUMAN; INTESTINE ABSORPTION; METABOLISM; METHODOLOGY; NORMAL DISTRIBUTION; PH; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; SOLUBILITY;

ARTIFICIAL INTELLIGENCE; BLOOD-BRAIN BARRIER; CLASSIFICATION; DECISION TREES; DRUG DISCOVERY; ETHER-A-GO-GO POTASSIUM CHANNELS; HUMANS; HYDROGEN-ION CONCENTRATION; INTESTINAL ABSORPTION; LEAST-SQUARES ANALYSIS; MODELS, BIOLOGICAL; NORMAL DISTRIBUTION; PHARMACEUTICAL PREPARATIONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOLUBILITY; WATER;

EID: 77954075802     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900406x     Document Type: Article

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