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ÌåÄÚÒ©Îï·¢ÏÖÓëÉè¼ÆÀíÂÛ·½·¨ 2016 ×îÐÂÊé¼®
ÊéÃûIn silico drug discovery and design theory methods
×÷ÕßClaudio N. Cavasotto
Ò³Êý539
³ö°æÉç CRC Press
International Standard Book Number-13: 978-1-4822-1785-8 (eBook - PDF)
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Preface..................................................................................................................... vii
Editor........................................................................................................................xi
Contributors.......................................................................................................... xiii
Section I Theory, Methods, and Applications
1. The Physical Basis of Ligand Binding........................................................3
Thomas Simonson
2. Force-Field Representation of Biomolecular Systems...........................45
Meagan C. Small and Alexander D. MacKerell, Jr.
3. Library Design, Chemical Space, and Drug Likeness...........................79
Hugo O. Villar
4. Ligand-Based Drug Discovery and Design.............................................99
¨¢lvaro Cort¨¦s-Cabrera, Pedro A. S¨¢nchez Murcia, Antonio Morreale,
and Federico Gago
5. Pharmacophore Modeling and Pharmacophore-Based Virtual
Screening....................................................................................................... 123
Muhammad Akram, Teresa Kaserer, and Daniela Schuster
6. Protein¨CLigand Docking: From Basic Principles to Advanced
Applications.................................................................................................. 155
Christoph A. Sotriffer
7. Protein¨CLigand Docking: Virtual Screening and Applications
to Drug Discovery....................................................................................... 189
Antonella Ciancetta and Stefano Moro
8. Protein Structure Modeling in Drug Design........................................ 215
Dami¨¢n Palomba and Claudio N. Cavasotto
9. Implicit Solvation Methods in the Study of Ligand¨CProtein
Interactions................................................................................................... 249
William Zamora, Josep M. Campanera, and F. Javier LuqueSection II Advanced Techniques
10. Toward Complete Cellular Pocketomes and Predictive
Polypharmacology.......................................................................................277
Ruben A. Abagyan and Bryn Taylor
11. MM-GB/SA Rescoring of Docking Poses: Tricks of the Trade.......... 293
Cristiano R. W. Guimarães
12. Free Energy Calculations of Ligand¨CProtein Binding......................... 313
Rainer Bomblies, Manuel Luitz, and Martin Zacharias
13. Molecular Mechanics/Coarse-Grained Simulations as a
Structural Prediction Tool for GPCRs/Ligand Complexes................. 337
Francesco Musiani, Alejandro Giorgetti, and Paolo Carloni
14. Fragment-Based Methods in Drug Design............................................353
M¨¢rton Vass, Gergely Makara, and György Mikl¨®s Keseru˝
Section III Challenges
15. Role of Water Molecules and Hydration Properties in Modeling
Ligand¨CProtein Interaction and Drug Design...................................... 393
Alfonso T. Garc¨ªa-Sosa
16. How Protein Flexibility Can Influence Docking/Scoring
Simulations................................................................................................... 411
Pietro Cozzini, Luca Dellafiora, Tiziana Ginex, and Francesca Spyrakis
17. In Silico Approaches Assisting the Rational Design of Low
Molecular Weight Protein¨CProtein Interaction Modulators.............. 441
Bruno O. Villoutreix, Melaine A. Kuenemann, David Lagorce,
Olivier Sperandio, and Maria A. Miteva
18. Incorporating Binding Kinetics in Drug Design..................................483
Chung F. Wong
Index......................................................................................................................505
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