Computational Methods for GPCR Drug Discovery

Front Matter ....Pages i-xi
 Current and Future Challenges in GPCR Drug Discovery  (Sid Topiol)....Pages 1-21
 Characterization of Ligand Binding to GPCRs Through Computational Methods  (Silvana Vasile, Mauricio Esguerra, Willem Jespers, Ana Oliveira, Jessica Sallander, Johan Åqvist et al.)....Pages 23-44
 Breakthrough in GPCR Crystallography and Its Impact on Computer-Aided Drug Design  (Antonella Ciancetta, Kenneth A. Jacobson)....Pages 45-72
 A Structural Framework for GPCR Chemogenomics: What’s In a Residue Number?  (Márton Vass, Albert J. Kooistra, Stefan Verhoeven, David Gloriam, Iwan J. P. de Esch, Chris de Graaf)....Pages 73-113
 GPCR Homology Model Generation for Lead Optimization  (Christofer S. Tautermann)....Pages 115-131
 GPCRs: What Can We Learn from Molecular Dynamics Simulations?  (Naushad Velgy, George Hedger, Philip C. Biggin)....Pages 133-158
 Methods of Exploring Protein–Ligand Interactions to Guide Medicinal Chemistry Efforts  (Paul Labute)....Pages 159-177
 Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method  (Ewa I. Chudyk, Laurie Sarrat, Matteo Aldeghi, Dmitri G. Fedorov, Mike J. Bodkin, Tim James et al.)....Pages 179-195
 Molecular Basis of Ligand Dissociation from G Protein-Coupled Receptors and Predicting Residence Time  (Dong Guo, Adriaan P. IJzerman)....Pages 197-206
 Methodologies for the Examination of Water in GPCRs  (Andrea Bortolato, Benjamin G. Tehan, Robert T. Smith, Jonathan S. Mason)....Pages 207-232
 Methods for Virtual Screening of GPCR Targets: Approaches and Challenges  (Jason B. Cross)....Pages 233-264
 Approaches for Differentiation and Interconverting GPCR Agonists and Antagonists  (Przemysław Miszta, Jakub Jakowiecki, Ewelina Rutkowska, Maria Turant, Dorota Latek, Sławomir Filipek)....Pages 265-296
 Opportunities and Challenges in the Discovery of Allosteric Modulators of GPCRs  (Damian Bartuzi, Agnieszka A. Kaczor, Dariusz Matosiuk)....Pages 297-319
 Challenges and Opportunities in Drug Discovery of Biased Ligands  (Ismael Rodríguez-Espigares, Agnieszka A. Kaczor, Tomasz Maciej Stepniewski, Jana Selent)....Pages 321-334
 Synergistic Use of GPCR Modeling and SDM Experiments to Understand Ligand Binding  (Andrew Potterton, Alexander Heifetz, Andrea Townsend-Nicholson)....Pages 335-343
 Computational Support of Medicinal Chemistry in Industrial Settings  (Daniel F. Ortwine)....Pages 345-350
 Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations  (Kristen A. Marino, Marta Filizola)....Pages 351-364
 Ligand-Based Methods in GPCR Computer-Aided Drug Design  (Paul C. D. Hawkins, Gunther Stahl)....Pages 365-374
 Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery  (Alexander Heifetz, Michelle Southey, Inaki Morao, Andrea Townsend-Nicholson, Mike J. Bodkin)....Pages 375-394
 Cheminformatics in the Service of GPCR Drug Discovery  (Tim James)....Pages 395-411
 Modeling and Deorphanization of Orphan GPCRs  (Constantino Diaz, Patricia Angelloz-Nicoud, Emilie Pihan)....Pages 413-429
Back Matter ....Pages 431-436