Protein-Ligand Interactions and Drug Design (Paperback)

· 제목 : Protein-Ligand Interactions and Drug Design (Paperback) 
· 분류 : 외국도서 > 의학 > 약학
· ISBN : 9781071612118
· 쪽수 : 327쪽
· 출판일 : 2022-03-24

Part I: Chemical Space

 

1. Investigation of the Click-Chemical Space for Drug Design Using ZINClick

            Alberto Massarotti

 

2. Molecular Scaffold Hopping via Holistic Molecular Representation

            Francesca Grisoni and Gisbert Schneider

 

Part II: Hit Identification and Hit-to-Lead Optimization

 

3. Biased Docking for Protein-Ligand Pose Prediction

            Juan Pablo Arcon, Adrian G. Turjanski, Marcelo A. Marti, and Stefano Forli

 

4. Binding Mode Prediction and Virtual Screening Applications by Covalent Docking

            Andrea Scarpino, Gyorgy G. Ferenczy, and Gyorgy M. Keser?

 

5. Ligand-Receptor, Ligand-DNA Interactions and Drug Design

            Aggeliki Syriopoulou, Ioannis Markopoulos, Andreas G. Tzakos, and Thomas Mavromoustakos

 

6. Simulation of Ligand Transport in Receptors Using CaverDock

            Jana Hozzova, Ond?ej Vavra, David Bedna?, and Ji?i Filipovi?

 

7. Negative Image-Based Screening: Rigid Docking Using Cavity Information

            Pekka A. Postila, Sami T. Kurkinen, and Olli T. Pentikainen

 

8. Negative Image-Based Rescoring: Using Cavity Information to Improve Docking Screening

            Olli T. Pentikainen and Pekka A. Postila

 

9. Fragment-Based Drug Design of Selective HDAC6 Inhibitors

            Dusan Ruzic, Nemanja Djokovic, and Katarina Nikolic

 

10. A Protocol to Use Comparative Binding Energy Analysis to Estimate Drug-Target Residence Time

            Gaurav K. Ganotra, Ariane Nunes-Alves, and Rebecca C. Wade

 

11. Dynamic Docking Using Multicanonical Molecular Dynamics: Simulating Complex Formation at the Atomistic Level

            Gert-Jan Bekker and Narutoshi Kamiya

 

12. Free Energy Calculations for Protein-Ligand Binding Prediction

            Willem Jespers, Johan Aqvist, and Hugo Gutierrez-de-Teran

 

13. Exploiting Water Dynamics for Pharmacophore Screening

            David Schaller, Szymon Pach, Marcel Bermudez, and Gerhard Wolber

 

14. Markov State Models to Elucidate Ligand Binding Mechanism

            Yunhui Ge and Vincent A. Voelz

 

Part III: Target Identification

 

15. From Homology Modeling to the Hit Identification and Drug Repurposing: A Structure-Based Approach in the Discovery of Novel Potential Anti-Obesity Compounds

            Giosue Costa, Anna Artese, Francesco Ortuso, and Stefano Alcaro

 

16. Multiple Target Drug Design Using LigBuilder 3

            Xiaoyu Qing, Shiwei Wang, Yaxia Yuan, Jianfeng Pei, and Luhua Lai

 

17. Bionoi: A Voronoi Diagram-Based Representation of Ligand-Binding Sites in Proteins for Machine Learning Applications

            Joseph Feinstein, Wentao Shi, J. Ramanujam, and Michal Brylinski

 

18. MDock: A Suite for Molecular Inverse Docking and Target Prediction

            Zhiwei Ma and Xiaoqin Zou