Chemoinformatic Classification Methods and their Applicability Domain

Molecular Informatics

Volumn 35, Issue 5, 2016, Pages 160-180

  Mathea, Miriam ^a   Klingspohn, Waldemar ^a   Baumann, Knut ^a  

^a TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

Applicability Domain; Confidence Estimation; Novelty Detection; Prediction Error; Validation

Indexed keywords

BIOACTIVITY; CLASSIFICATION (OF INFORMATION); ERROR DETECTION; OBJECT DETECTION;

APPLICABILITY DOMAIN; CHEMOINFORMATICS; CLASSIFICATION METHODS; CONFIDENCE ESTIMATION; CONFIDENCE SCORE; EXPLANATORY VARIABLES; MOLECULAR DESCRIPTORS; NOVELTY DETECTION; PREDICTION ERRORS; VALIDATION;

FORECASTING;

ALGORITHM; CHEMOINFORMATICS; CLASSIFICATION; INFORMATION SCIENCE; PREDICTION; PRIORITY JOURNAL; REVIEW; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DATABASE; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

DRUG;

ALGORITHMS; DATABASES, PHARMACEUTICAL; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84975701873     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201501019     Document Type: Review

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