Efficient overlay of small organic molecules using 3D pharmacophores

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 12, 2006, Pages 773-788

  Wolber, Gerhard ^a   Dornhofer, Alois A ^a   Langer, Thierry ^b  

^a Inte:Ligand GmbH   (Austria)

^b Institute of Pharmacy   (Austria)

Author keywords

LigandScout; Molecular alignment; Molecular superimposition; Pharmacophore

Indexed keywords

ALIGNMENT; CHEMICAL ANALYSIS; PHARMACODYNAMICS;

ACTIVITY PREDICTIONS; BIO ACTIVITY; BIOACTIVE MOLECULES; DRUG DISCOVERY; FUNCTIONAL MOLECULES; LIGANDSCOUT; MACROMOLECULAR TARGETS; MOLECULAR SUPERIMPOSITION; PHARMACOPHORES; SMALL ORGANIC MOLECULES;

MACROMOLECULES;

4 [5 (4 BROMOPHENYL) 3 TRIFLUOROMETHYL 1H PYRAZOL 1 YL]BENZENESULFONAMIDE; ABELSON KINASE; CYCLIN DEPENDENT KINASE 2; CYCLIN DEPENDENT KINASE 2 INHIBITOR; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITOR; DIHYDROFOLATE REDUCTASE; DIHYDROFOLATE REDUCTASE INHIBITOR; DIHYDROFOLIC ACID; IMATINIB; INDOMETACIN; METHOTREXATE; PHOSPHODIESTERASE V; SILDENAFIL; TADALAFIL;

ALGORITHM; ARTICLE; DRUG CONFORMATION; DRUG SCREENING; DRUG STRUCTURE; DRUG TARGETING; HYDROGEN BOND; PHARMACOPHORE; PRIORITY JOURNAL;

EID: 33947599081     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9078-7     Document Type: Article

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