Journal
MOLECULAR INFORMATICS
Volume 30, Issue 5, Pages 398-404Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201100007
Keywords
Virtual screening; Molecular modeling; Pharmacophore; Structure-based drug design
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Funding
- Lipid Signaling Forschungszentrum Frankfurt (LiFF)
- Oncogene Signaltransduction Frankfurt (OSF)
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Pharmacophores describe the spatial arrangement of essential interactions in a receptor-ligand complex. Although highly established in ligand-based virtual screening, the application of pharmacophores for in absence of a ligand is more sophisticated. This article summarizes the recent approaches to derive and evaluate pharmacophore models using only limited information (e. g. a homology model of the binding site). A range of different methodologies including geometrical and/or potential-based methods and successes in the application to virtual screening problems are described. Advantages and current limitations of the state-of-the-art methods and future perspectives for development are discussed in this publication.
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