Estimation of ADME properties in drug discovery: Predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices

Journal of Pharmaceutical Sciences

Volumn 97, Issue 5, 2008, Pages 1946-1976

  Castillo Garit, Juan A ^a   Marrero Ponce, Yovani ^a,b   Torrens, Francisco ^b   García Domenech, Ramón ^b  

^a CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

'in silico' modeling; Atom based linear indices; Caco 2 cells; Computational ADME; Dragon software; Human intestinal absorption; QSAR; Virtual screening

Indexed keywords

1 (3 AMINO 5 INDAZOLYL) 4,7 DIBENZYL 3 BUTYL 2,3,4,5,6,7 HEXAHYDRO 5,6 DIHYDROXY 2H 1,3 DIAZEPIN 2 ONE; 3 (2 CARBOXYMETHOXY 4 METHOXYPHENYL) 1 (3,4 METHYLENEDIOXYPHENYL) 5 PROPOXY 2 INDANCARBOXYLIC ACID; ACEBUTOLOL; ACETYLSALICYLIC ACID; ACICLOVIR; ALPRENOLOL; AMINOPHENAZONE; ARTEMISININ; ARTESUNATE; ATENOLOL; BETAXOLOL; BREMAZOCINE; CAFFEINE; CERANAPRIL; CHLORAMPHENICOL; CHLOROTHIAZIDE; CIMETIDINE; CLONIDINE; CNV 97100; CNV 97101; CNV 97102; CNV 97103; CNV 97104; CORTICOSTERONE; CYCLOSPORIN; DESIPRAMINE; DEXAMETHASONE; DIAZEPAM; DMP 850; DOXORUBICIN; ENRASENTAN; ERYTHROMYCIN; ESTRADIOL; FELODIPINE; H 334 75; LEF 553; METOPROLOL; MOZENAVIR; N [2 [3 [4 [2 (2 CYCLOPROPYLMETHOXYETHOXY)ETHYL]PHENOXY] 2 HYDROXYPROPYLAMINO]ETHYL] 4 HYDROXY 1 PIPERIDINECARBOXAMIDE; NADOLOL; PNU 200603; PRAZOSIN; PROGESTERONE; QUINIDINE; UNCLASSIFIED DRUG; UNINDEXED DRUG;

ACCURACY; AREA UNDER THE CURVE; ARTICLE; ATOM; CELL MEMBRANE PERMEABILITY; CELL STRAIN CACO 2; CHEMOMETRICS; COMPUTER PROGRAM; CORRELATION ANALYSIS; DRUG ABSORPTION; DRUG BIOAVAILABILITY; DRUG DESIGN; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG METABOLISM; DRUG PENETRATION; DRUG SCREENING; HUMAN; HUMAN CELL; HUMAN CELL CULTURE; IN VITRO STUDY; INTESTINE ABSORPTION; LINEAR REGRESSION ANALYSIS; MEDICAL LITERATURE; NONLINEAR SYSTEM; QUANTITATIVE ASSAY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; STOCHASTIC MODEL; PERMEABILITY; PHARMACOKINETICS; REVIEW; ROC CURVE; STATISTICAL MODEL; STATISTICS;

CACO-2 CELLS; DRUG DESIGN; HUMANS; LINEAR MODELS; PERMEABILITY; PHARMACOKINETICS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; ROC CURVE; STOCHASTIC PROCESSES;

EID: 48549086653     PISSN: 00223549     EISSN: 15206017     Source Type: Journal    
DOI: 10.1002/jps.21122     Document Type: Article

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