Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates

Journal of Computer-Aided Molecular Design

Volumn 18, Issue 3, 2004, Pages 155-166

  Crivori, Patrizia ^a   Zamora, Ismael ^b   Speed, Bill ^a   Orrenius, Christian ^a   Poggesi, Italo ^a  

^a PFIZER INC   (United States)

^b UNIVERSITAT POMPEU FABRA   (Spain)

Author keywords

CYP3A4 in silico screening; CYP3A4 stability; GRIND descriptors; Partial Least Squares Discriminant PLSD; Quantitative Structure Property Relationships (QSPR); VolSurf descriptors

Indexed keywords

COMPUTATIONAL METHODS; DIGITAL LIBRARIES; LEAST SQUARES APPROXIMATIONS; METABOLISM; MOLECULAR STRUCTURE; STABILITY;

CYP3A4 IN SILICO SCREENING; CYP3A4 STABILITY; DESCRIPTORS; GRIND DESCRIPTOR; IN-SILICO SCREENING; PARTIAL LEAST SQUARE DISCRIMINANT PLSD; PARTIAL LEAST SQUARES DISCRIMINANTS; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; VOLSURF; VOLSURF DESCRIPTOR;

ENZYME ACTIVITY;

BROMOCRIPTINE; CIMETIDINE; COMPLEMENTARY DNA; CYTOCHROME P450 3A4; DESIPRAMINE; DEXAMETHASONE; DEXTROMETHORPHAN; FLUPHENAZINE; HALOPERIDOL; IMIPRAMINE; MIDAZOLAM; NIFEDIPINE; PRAMIPEXOLE; PROPAFENONE; PROPRANOLOL; QUINIDINE; REBOXETINE; SALMETEROL; SULFAPHENAZOLE; TERFENADINE; TOLBUTAMIDE; TRIAZOLAM;

ACCURACY; ANALYTIC METHOD; ARTICLE; CHEMICAL STRUCTURE; COMPUTER MODEL; COMPUTER PROGRAM; CONTROLLED STUDY; CORRELATION FUNCTION; DATA ANALYSIS; DISCRIMINANT ANALYSIS; DRUG INDUSTRY; DRUG METABOLISM; DRUG STABILITY; DRUG STRUCTURE; ENZYME ACTIVITY; EXPERIMENTATION; HUMAN; INCUBATION TIME; MOLECULAR INTERACTION; MOLECULAR LIBRARY; PREDICTION; PRIORITY JOURNAL; PROTEIN EXPRESSION; REGRESSION ANALYSIS; STANDARDIZATION; VALIDATION PROCESS; VIRTUAL REALITY;

EID: 4043096341     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JCAM.0000035184.11906.c2     Document Type: Article

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