Chemoinformatics profiling of ionic liquids-automatic and chemically interpretable cytotoxicity profiling, virtual screening, and cytotoxicophore identification

Toxicological Sciences

Volumn 136, Issue 2, 2013, Pages 548-565

  Cruz Monteagudo, Maykel ^a,b   Ancede Gallardo, Evys ^b   Jorge, Miguel ^c   Cordeiro, Maria Natá lia Dias Soeiro ^a  

^a UNIVERSITY OF PORTO   (Portugal)

^b CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

^c UNIVERSITY OF STRATHCLYDE   (United Kingdom)

Author keywords

Chemoinformatics; Cytotoxicophores; Ionic liquids; IPC 81 cytotoxicity; Structure cytotoxicity relationships; Virtual screening

Indexed keywords

AMMONIA; ANION; AROMATIC COMPOUND; CATION; CHEMICAL COMPOUND; IMIDAZOLIUM; IONIC LIQUID; PHOSPHONIUM; PIPERIDINIUM; PYRIDINIUM DERIVATIVE; PYRROLIDINIUM; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ANALYTICAL ERROR; APPLICABILITY DOMAIN; AREA UNDER THE ACCUMULATION CURVE; ARTICLE; BOLTZMANN ENHANCED DISCRIMINATION OF RECEIVER OPERATING CHARACTERISTIC; CHEMICAL SAFETY; CLASSIFICATION ALGORITHM; CLASSIFICATION AND REGRESSION TREE CLASSIFIER; CLASSIFIER; COMPARATIVE STUDY; COMPARATIVE TOXICOLOGY; CYTOTOXICITY TEST; DECISION TREE; ENRICHMENT FACTOR; GROUP FUSION APPROACH FOR SIMILARITY SEARCH; LIPOPHILICITY; MEASUREMENT ACCURACY; MEASUREMENT ERROR; MEDIAN EFFECTIVE CONCENTRATION; META ANALYSIS; NONHUMAN; PHYSICOCHEMICAL MODEL; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEIVER OPERATING CHARACTERISTIC; RELIABILITY; ROBUST INITIAL ENHANCEMENT; SENSITIVITY AND SPECIFICITY; TOXICOLOGICAL PARAMETERS; VIRTUAL REALITY;

CHEMOINFORMATICS; CYTOTOXICOPHORES; IONIC LIQUIDS; IPC-81 CYTOTOXICITY; STRUCTURE-CYTOTOXICITY RELATIONSHIPS; VIRTUAL SCREENING.;

IONIC LIQUIDS; REPRODUCIBILITY OF RESULTS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84890416089     PISSN: 10966080     EISSN: 10960929     Source Type: Journal    
DOI: 10.1093/toxsci/kft209     Document Type: Article

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