Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptors

Journal of Computer-Aided Molecular Design

Volumn 22, Issue 6-7, 2008, Pages 345-366

  Liu, Jianzhong ^a,b   Kern, Petra S ^c   Gerberick, G Frank ^c   Santos Filho, Osvaldo A ^b   Esposito, Emilio X ^b   Hopfinger, Anton J ^a,b   Tseng, Yufeng J ^b,d  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b The Chem21 Group Inc ^*  (United States)

^c PROCTER AND GAMBLE COMPANY   (United States)

^d NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

Categorica lQSAR models; Excited state structures; Skin sensitization

Indexed keywords

BODY FLUIDS; COMPUTATIONAL CHEMISTRY; EXCITED STATES; MOLECULAR GRAPHICS; MOLECULES; REGRESSION ANALYSIS;

CATEGORICA LQSAR MODEL; DESCRIPTORS; EXCITED STATE STRUCTURES; EXCITED-STATES; FIRST EXCITED STATE; LOGISTICS REGRESSIONS; LYMPH NODE; QSAR MODEL; SKIN SENSITIZATION; STATE MODELS;

GROUND STATE;

1,4 BENZOQUINONE; 2 MERCAPTOBENZOTHIAZOLE; 6 METHYLCOUMARIN; ABIETIC ACID; ACRYLIC ACID ETHYL ESTER; BENZALDEHYDE; BENZOCAINE; BENZYL BENZOATE; BUTANOL; CHLOROBENZENE; CHLORPROMAZINE; CINNAMYL ALCOHOL; COUMARIN; ESTRAGOLE; GALLIC ACID PROPYL ESTER; GLYCEROL; HEXANE; HYDROQUINONE; HYDROXYCITRONELLAL; LINALOOL; MALEIC ANHYDRIDE; OCTANOIC ACID; OXALIC ACID; PHENYLENEDIAMINE; PHTHALIC ACID DIETHYL ESTER; PHTHALIC ANHYDRIDE; PIPERONYL BUTOXIDE; PROPYLENE GLYCOL; SULFANILAMIDE;

4D FINGERPRINT DESCRIPTOR; ACCURACY; ANALYTIC METHOD; CHEMICAL MODEL; CHEMICAL STRUCTURE; CLASSIFICATION; CONFERENCE PAPER; DATA BASE; LOCAL LYMPH NODE ASSAY; LOGISTIC REGRESSION ANALYSIS; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SENSITIVITY AND SPECIFICITY; SKIN ALLERGY; SKIN SENSITIZATION;

EID: 44249112814     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-008-9190-y     Document Type: Conference Paper

References (29)