A practical guide to rational drug design by Sun Hongmao

By Sun Hongmao

This booklet won't be an exhaustive survey overlaying all elements of rational drug layout. in its place, it will offer serious knowledge via real-world examples. suitable case stories can be offered and analyzed to demonstrate the subsequent: the way to optimize a lead compound no matter if one has excessive or low degrees of structural info; the right way to derive hits from rivals' energetic compounds or from  Read more...

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Br J Pharmacol 2014, 171, 3132–3145. 10. ; Wang, M. ; Marshall, F. ; Stevens, R. C. Trends Pharmacol Sci 2014, 35, 12. 11. Rasmussen, S. ; Choi, H. ; Rosenbaum, D. ; Kobilka, T. ; Thian, F. ; Edwards, P. ; Ratnala, V. ; Fischetti, R. ; Schertler, G. ; Weis, W. ; Kobilka, B. K. Nature 2007, 450, 383. 12. Swinney, D. ; Anthony, J. Nat Rev Drug Discov 2011, 10, 507. 13. Blundell, T. ; Patel, S. Curr Opin Pharmacol 2004, 4, 490. 14. Warren, G. ; Do, T. ; Kelley, B. ; Warren, S. D. Drug Discov Today 2012, 17, 1270.

Kuriyan, J. Structure 2007, 15, 299. 1 Introduction The fundamental goal of structure-based ligand design is to discover and design small molecules complementary to their targets both sterically and electrostatically, such that the ligands can bind tightly to the targets and modulate their biologic functions. 2 However, the enthalpy, and especially the entropy, of a system is difficult to measure experimentally. In addition, enthalpy and entropy are whole molecule properties, making them less straightforward in guiding the direction of ligand design.

Structures, Limitations, and Pitfalls13 6. Hanson, M. ; Roth, C. ; Griffith, M. ; Scott, F. ; Cahalan, S. ; Schuerer, S. ; Sanna, M. ; Han, G. ; Stevens, R. C. Science 2012, 335, 851. 7. Jaakola, V. ; Griffith, M. ; Hanson, M. ; Chien, E. ; Lane, J. ; Ijzerman, A. ; Stevens, R. C. Science 2008, 322, 1211. 8. Rasmussen, S. ; DeVree, B. ; Kruse, A. ; Chung, K. ; Kobilka, T. ; Thian, F. ; Chae, P. ; Mathiesen, J. ; Shah, S. ; Lyons, J. ; Gellman, S. ; Weis, W. ; Sunahara, R. ; Kobilka, B. K. Nature 2011, 477, 549.

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