Computational Methods for GPCR Drug Discovery

Current and Future Challenges in GPCR Drug Discovery.- Characterization of Ligand Binding to GPCRs through Computational Methods.- Breakthrough in GPCR Crystallography and its Impact on Computer-Aided Drug Design.- A Structural Framework for GPCR Chemogenomics: What’s in a Residue Number?.- GPCR Homology Model Generation for Lead Optimization.- GPCRs: What Can We Learn from Molecular Dynamics Simulations?.- Methods of Exploring Protein-Ligand Interactions to Guide Medicinal Chemistry Efforts.- Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.- Molecular Basis of Ligand Dissociation from G Protein-Coupled Receptors and Predicting Residence Time.- Methodologies for the Examination of Water in GPCRs.- Methods for Virtual Screening of GPCR Targets: Approaches and Challenges.- Approaches for Differentiation and Interconverting GPCR Agonists and Antagonists.- Opportunities and Challenges in the Discovery of Allosteric Modulators of GPCRs.- Challenges andOpportunities in Drug Discovery of Biased Ligands.- Synergistic Use of GPCR Modeling and SDM Experiments to Understand Ligand Binding.- Computational Support of Medicinal Chemistry Effort in Industrial Setting.- Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations.- Ligand-Based Methods in GPCR Computer-Aided Drug Design.- Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery.- Cheminformatics in the Service of GPCR Drug Discovery.- Modeling and Deorphanization of Orphan GPCRs.