High content pharmacophores from molecular fields: A biologically relevant method for comparing and understanding ligands

Current Computer-Aided Drug Design

Volumn 7, Issue 3, 2011, Pages 190-205

  Cheeseright, Timothy J ^a   Mackey, Mark D ^a   Scoffin, Robert A ^a  

^a Cresset BioMolecular Discovery Ltd   (United Kingdom)

Author keywords

Alignment; Bioactive conformation; Bioisostere; Ligand based design; Molecular design; Molecular field; Pharmacophore; Qsar; Virtual screening

Indexed keywords

CHEMICAL ANALYSIS; COMPUTATIONAL CHEMISTRY; CONFORMATIONS; MOLECULES; PHARMACODYNAMICS; QUANTUM THEORY;

BIOACTIVE CONFORMATION; BIOISOSTERES; HIGH-CONTENT; LIGAND BASED DESIGN; MOLECULAR DESIGN; MOLECULAR FIELDS; PHARMACOPHORES; QSAR; SMALL MOLECULES; VIRTUAL SCREENING;

LIGANDS;

11BETA HYDROXYSTEROID DEHYDROGENASE 1; 11BETA HYDROXYSTEROID DEHYDROGENASE 1 INHIBITOR; CYCLOOXYGENASE 2 INHIBITOR; IMATINIB; LIGAND; MITOGEN ACTIVATED PROTEIN KINASE P38 INHIBITOR; OXIDOREDUCTASE INHIBITOR; OXYTOCIN ANTAGONIST; PAPAIN LIKE PROTEASE; PAPAIN LIKE PROTEASE INHIBITOR; PROTEINASE; PROTEINASE INHIBITOR; ROFECOXIB; UNCLASSIFIED DRUG;

ARTICLE; DRUG BINDING; DRUG CONFORMATION; IC 50; MOLECULAR MECHANICS; PHARMACOPHORE; PROTEIN BINDING; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ACTIVITY RELATION;

EID: 79961081104     PISSN: 15734099     EISSN: 18756697     Source Type: Journal    
DOI: 10.2174/157340911796504314     Document Type: Article

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