Modeling and deorphanization of orphan GPCRs / Constantino Diaz, Patricia Angelloz-Nicoud, and Emilie Pihan. Characterization of ligand binding to GPCRs through computational methods / Silvana Vasile, Mauricio Esguerra, Willem Jespers, Ana Oliveira, Jessica Sallander, Johan Aqvist, and Hugo Gutierrez-de-Teran -- Breakthrough in GPCR crystallography and its impact on computer-aided drug design / Antonella Ciancetta and Kenneth A. Jacobson -- Structural framework for GPCR chemogenomics : what's in a residue number? / Marton Vass, Albert J. Kooistra, Stefan Verhoeven, David Gloriam, Iwan J.P. de Esch, and Chris de Graaf -- GPCR homology model generation for lead optimization / Christofer S. Tautermann -- GPCRs : what can we learn from molecular dynamics simulations? / Naushad Velgy, George Hedger, and Philip C. Biggin -- Methods of exploring protein-ligand interactions to guide medicinal chemistry efforts / Paul Labute -- 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, Michelle Southey, Roger Robinson, Inaki Morao, and Alexander Heifetz -- Molecular basis of ligand dissociation from G protein-coupled receptors and predicting residence time / Dong Guo and Adriaan P. IJzerman -- Methodologies for the examination of water in GPCRs / Andrea Bortolato, Benjamin G. Tehan, Robert T. Smith, and Jonathan S. Mason -- Methods for virtual screening of GPCR targets : approaches and challenges / Jason B. Cross -- Approaches for differentiation and interconverting GPCR agonists and antagonists / Przemysław Miszta, Jakub Jakowiecki, Ewelina Rutkowska Maria Turant, Dorota Latek, and Sławomir Filipek -- Opportunities and challenges in the discovery of allosteric modulators of GPCRs / Damian Bartuzi, Agnieszka A. Kaczor, and Dariusz Matosiuk -- Challenges and opportunities in drug discovery of biased ligands / Ismael Rodrıguez-Espigares, Agnieszka A. Kaczor, Tomasz Maciej Stepniewski, and Jana Selent -- Synergistic use of GPCR modeling and SDM experiments to understand ligand binding / Andrew Potterton, Alexander Heifetz, and Andrea Townsend-Nicholson -- Computational support of medicinal chemistry in industrial settings / Daniel F. Ortwine -- Investigating small-molecule ligand binding to G protein-coupled receptors with biased or unbiased molecular dynamics simulations / Kristen A. Marino and Marta Filizola -- Ligand-based methods in GPCR computer-aided drug design / Paul C.D. Hawkins and Gunther Stahl -- 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, and Mike J. Bodkin -- Cheminformatics in the service of GPCR drug discovery / Tim James -- Modeling and deorphanization of orphan GPCRs / Constantino Diaz, Patricia Angelloz-Nicoud, and Emilie Pihan.
Summary:
This volume looks at modern computational strategies and techniques used in GPCR drug discovery including structure and ligand-based approaches and cheminformatics.
Series:
Methods in molecular biology, 1064-3745 ; 1705 Springer protocols, 1949-2448
This resource is supported by the Institute of Museum and Library Services under the provisions of the Library Services and Technology Act as administered by State Library of Iowa.