Structure-Based Pharmacophores for Virtual Screening

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.