Homology Model and Docking-Based Virtual Screening for Ligands of the σ1 Receptor

Erik Laurini, Valentina Dal Col, Maria Grazia Mamolo, Daniele Zampieri, Paola Posocco, Maurizio Fermeglia, Luciano Vio, and Sabrina Pricl (University of York, University of Trieste, Freie Universitat Berlin, University of Illinois)

This study allowed for the definition of a computational strategy to analyze the structure of the σ1 Receptor based on a combination of 3D pharmacophore-based docking and MM/PBSA free energy of binding scoring. modeFRONTIER demostrated to be a powerful tool to automate and optimize the coupling between docking and Molecular Dynamics codes, helping in providing evidence that these in silico models can be useful for virtual screening of new σ1 ligands.