From the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modeling
Marijn P. A. Sanders, Ross McGuire, Luc Roumen, Iwan J. P. de Esch, Jacob de Vlieg, Jan P.G. Klomp, Chris de Graaf · MedChemComm · 2011
Protein structure-based pharmacophore (SBP) models derive the molecular features a ligand must contain to be biologically active by conversion of protein properties to reciprocal ligand space. SBPs improve molecular understanding of ligand–protein interactions and can be used as valuable tools for hit and lead optimization, compound library design, and target hopping.