Development of in silico filters to predict activation of the pregnane X receptor (PXR) by structurally diverse drug-like molecules

Bioorganic and Medicinal Chemistry

Volumn 20, Issue 18, 2012, Pages 5352-5365

  Matter, Hans ^a   Anger, Lennart T ^a   Giegerich, Clemens ^a   Güssregen, Stefan ^a   Hessler, Gerhard ^a   Baringhaus, Karl Heinz ^a  

^a SANOFI AVENTIS DEUTSCHLAND GMBH   (Germany)

Author keywords

Antitarget; In silico filter; Molecular modelling; Pregnane X receptor (PXR); QSAR

Indexed keywords

AMLODIPINE; BENZODIAZEPINE DERIVATIVE; FLUTAMIDE; HORMONE RECEPTOR STIMULATING AGENT; MIDAZOLAM; MYRICETIN; N (2,2,2 TRIFLUOROETHYL) N [4 [2,2,2 TRIFLUORO 1 HYDROXY 1 (TRIFLUOROMETHOXY)ETHYL]PHENYL]BENZENESULFONAMIDE; NALOXONE; NILUTAMIDE; NITISINONE; PDB 2091; PREGNANE X RECEPTOR; QUERCETIN; TRIAZOLAM; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL ANALYSIS; COMPUTER MODEL; COMPUTER PREDICTION; CRYSTAL STRUCTURE; DRUG STRUCTURE; FILTER; GENETIC ALGORITHM; HORMONAL REGULATION; HYDROPHILICITY; LIGAND BINDING; PRINCIPAL COMPONENT ANALYSIS; QUALITATIVE ANALYSIS; STRUCTURE ACTIVITY RELATION;

COMPUTATIONAL BIOLOGY; DATABASES, PHARMACEUTICAL; DRUG DISCOVERY; LIGANDS; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, STEROID;

EID: 84866249554     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2012.04.020     Document Type: Article

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