Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 1, 2003, Pages 65-76

  Wolohan, Philippa R N ^a   Clark, Robert D ^a  

^a TRIPOS INC   (United States)

Author keywords

ADME prediction; Drug pharmacokinetics; Idiotropic field orientation; Molecular alignment; Molecular interaction fields; SIMCA

Indexed keywords

BIOCHEMISTRY; BIOLOGICAL MEMBRANES; COMPUTATIONAL CHEMISTRY; CYTOLOGY; METABOLISM; MOLECULAR ORIENTATION; PHARMACOKINETICS;

ABSORPTION DISTRIBUTION METABOLISM AND EXCRETIONS; ABSORPTION, DISTRIBUTION, METABOLISM, AND EXCRETION PREDICTION; DRUG PHARMACOKINETIC; FIELD ORIENTATION; IDIOTROPIC FIELD ORIENTATION; MOLECULAR FIELDS; MOLECULAR INTERACTION FIELDS; PHARMACOKINETIC PROPERTIES; PROPERTY; SOFT INDEPENDENT MODELING OF CLASS ANALOGIES;

FORECASTING;

ACRIVASTINE; AMOXICILLIN; BUMETANIDE; CAPTOPRIL; CEFALEXIN; CEFATRIZINE; CEFUROXIME AXETIL; DOXORUBICIN; ENALAPRIL; ETOPOSIDE; GENTAMICIN; LISINOPRIL; METHOTREXATE; NORFLOXACIN; PREDNISOLONE; SALICYLIC ACID; VALPROIC ACID; ZIDOVUDINE;

ACCURACY; ANALYTIC METHOD; ANALYTICAL PARAMETERS; ARTICLE; BLOOD BRAIN BARRIER; COMPUTER PROGRAM; CONTROLLED STUDY; DRUG ABSORPTION; DRUG BIOAVAILABILITY; DRUG CONFORMATION; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG IDENTIFICATION; DRUG INFORMATION; DRUG METABOLISM; DRUG PENETRATION; DRUG RESEARCH; DRUG SCREENING; DRUG SOLUBILITY; DRUG STRUCTURE; ELECTRICITY; FIRST PASS EFFECT; HUMAN; INTESTINE ABSORPTION; LIVER; MOLECULAR INTERACTION; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL ANALYSIS; TOXICOLOGY;

EID: 0043198439     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1024582008908     Document Type: Article

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