Pharmacophores from Macromolecular Complexes with LigandScout
Gerhard Wolber, Robert Kosara · Methods and principles in medicinal chemistry · 2006
This chapter contains sections titled: Introduction Structure-based Drug Design Methods Why Structure-based Pharmacophores? The Data Source: Clean-up and Interpretation of PDB Ligand Molecules Topological Analysis Geometric and Semantic Analysis Double Bond Distribution Chemical Feature-based Pharmacophores Used by LigandScout Characteristics of Chemical Features: Specific or Comparable? Fully Automated Perception of Chemical Features Vectors: Hydrogen Bonding Points: Lipophilic Contacts and Charge-transfer Interactions Hydrophobic Contacts Positive and Negative Ionizable Areas Overlaying Chemical Features 3D Visualization and Interaction Core and Environment Visualization Pharmacophore Visualization Interaction Application Examples: Pharmacophore Generation and Screening HRV Coat Protein Inhibitor ABL Tyrosine Kinase Inhibitor Conclusion Acknowledgments References