Nonlinear dimensionality reduction for visualizing toxicity data: Distance-based versus topology-based approaches

ChemMedChem

Volumn 9, Issue 5, 2014, Pages 1047-1059

  Kireeva, Natalia V ^a,b   Ovchinnikova, Svetlana I ^a,b   Tetko, Igor V ^c,d,e   Asiri, Abdullah M ^d   Balakin, Konstantin V ^b,f   Tsivadze, Aslan Yu ^a  

^a FRUMKIN INSTITUTE OF PHYSICAL CHEMISTRY AND ELECTROCHEMISTRY   (Russian Federation)

^b MOSCOW INSTITUTE OF PHYSICS AND TECHNOLOGY   (Russian Federation)

^c INSTITUTE OF EPIDEMIOLOGY   (Germany)

^d KING ABDULAZIZ UNIVERSITY   (Saudi Arabia)

^e EADMET GmbH   (Germany)

^f INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS   (Russian Federation)

Author keywords

chemography; chemoinformatics; dimensionality reduction; drug design; topographic mapping

Indexed keywords

AMFEBUTAMONE; ATROPINE; CLOFOREX; FAMOTIDINE; PHOSPHOLIPID; POTASSIUM CHANNEL HERG; PROCAINE;

ACUTE TOXICITY; ARTICLE; CHEMOINFORMATICS; CONCEPT MAPPING; DATA ANALYSIS; DATA BASE; DRUG INDUCED DISEASE; GENERATIVE TOPOGRAPHIC MAPPING; HEART DISEASE; HUMAN; INTERMETHOD COMPARISON; LAPLACIAN EIGENMAP; LIPIDOSIS; MEDICAL INFORMATICS; MEDICINAL CHEMISTRY; METHODOLOGY; NONLINEAR DIMENSIONALITY REDUCTION TECHNIQUE; NONLINEAR SYSTEM; PRIORITY JOURNAL; STATISTICAL ANALYSIS; ALGORITHM; ANTAGONISTS AND INHIBITORS; COMPUTER SIMULATION; DIFFUSION; FACTUAL DATABASE; METABOLISM; OXIDATION REDUCTION REACTION; PROCEDURES; STATISTICAL MODEL; STATISTICS; TOXICITY TESTING;

ALGORITHMS; COMPUTER SIMULATION; DATABASES, FACTUAL; DIFFUSION; ETHER-A-GO-GO POTASSIUM CHANNELS; HUMANS; MODELS, STATISTICAL; NONLINEAR DYNAMICS; OXIDATION-REDUCTION; PHOSPHOLIPIDS; STATISTICS AS TOPIC; TOXICITY TESTS, ACUTE;

EID: 84899905848     PISSN: 18607179     EISSN: 18607187     Source Type: Journal    
DOI: 10.1002/cmdc.201400027     Document Type: Article

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