Integration of in silico and in vitro tools for scaffold optimization during drug discovery: Predicting P-glycoprotein efflux

Molecular Pharmaceutics

Volumn 10, Issue 4, 2013, Pages 1249-1261

  Desai, Prashant V ^a   Sawada, Geri A ^a   Watson, Ian A ^a   Raub, Thomas J ^a  

^a ELI LILLY AND COMPANY   (United States)

Author keywords

in silico tools; lead optimization; P glycoprotein; physicochemical parameters; prediction; quantitative structure activity relationship models (QSAR); screening

Indexed keywords

MOLECULAR SCAFFOLD; MULTIDRUG RESISTANCE PROTEIN;

ANIMAL CELL; ARTICLE; CELL MEMBRANE PERMEABILITY; COMPUTER MODEL; CONTROLLED STUDY; DRUG SCREENING; IN VITRO STUDY; NONHUMAN; PHYSICAL CHEMISTRY; PREDICTION; PREDICTIVE VALUE; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RELIABILITY; REPRODUCIBILITY; SURFACE PROPERTY; VALIDITY;

ANIMALS; CELL MEMBRANE PERMEABILITY; CHEMISTRY, PHARMACEUTICAL; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; DOGS; DRUG DESIGN; DRUG DISCOVERY; HUMANS; HYDROGEN BONDING; MADIN DARBY CANINE KIDNEY CELLS; MODELS, CHEMICAL; P-GLYCOPROTEIN; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS; SUBSTRATE SPECIFICITY;

EID: 84875761790     PISSN: 15438384     EISSN: 15438392     Source Type: Journal    
DOI: 10.1021/mp300555n     Document Type: Article

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