Computational Drug Discovery and Design

ISBN-13: 9781071634400 / Angielski / Twarda / 2023

Opis

This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.

Spis treści

1. Computer-Aided Drug Discovery and Design – Recent Advances and Future Prospects

Alan Talevi

 

2. Virtual Screening Process - A Guide in Modern Drug Designing

Umesh Panwar, Aarthy Murali, Mohammad Aqueel Khan, Chandrabose Selvaraj, and Sanjeev Kumar Singh

 

3. Molecular dynamics as a tool for virtual ligand screening

Grégory Menchon, Laurent Maveyraud^, and Georges Czaplicki

 

4. Antiviral Drug Target Identification and Ligand Discovery

Hershna Patel and Dipankar Sengupta

 

5. GRAMM webserver for protein docking

Amar Singh, Matthew M. Copeland, Petras J. Kundrotas and Ilya A. Vakser

 

6. Protein–ligand blind docking using CB-Dock2

Yang Liu and Yang Cao

 

7. Applications of Molecular Dynamics Simulations in Drug Discovery

Sara AlRawashdah and Khaled H Barakat

 

8. Molecular dynamics simulation-based prediction of glycosaminoglycan interactions with drug molecules

Martyna Maszota-Zieleniak and Sergey A. Samsonov

 

9. Mining chemogenomic spaces for prediction of drug-target interactions

Abhigyan Nath and Radha Chaube

 

10. Expanding the landscape of amyloid sequences with CARs-DB: a database of polar amyloidogenic peptides from disordered proteins

Carlos Pintado-Grima, Oriol Bárcenas, and Salvador Ventura

 

11. Accelerating molecular dynamics simulations for drug discovery

Kushal Koirala, Keya Joshi, Victor Adediwura, Jinan Wang, Hung Do, and Yinglong Miao

 

12. Exploring the Role of Chemoinformatics in Accelerating Drug Discovery: A Computational Approach

Aarthy Murali, Umesh Panwar, and Sanjeev Kumar Singh

 

13. Recent Deep-Learning Applications to Structure-Based Drug Design

Jacob Verburgt, Anika Jain, and Daisuke Kihara

 

14. Techniques for Developing Reliable Machine Learning Classifiers Applied to Understanding and Predicting Protein:Protein Interaction Hot Spots

Jiaxing Chen, Leslie A. Kuhn, and Sebastian Raschka

 

15. AI driven enhancements in drug screening and optimisation

Adam Serghini, Stephanie Portelli, and David B. Ascher

 

16. Applications of big data and AI-driven technologies in CADD (computer-aided drug design)

Seongmin Seo and Jai Woo Lee

 

17. Artificial Intelligence in ADME Property Prediction

Vishal B. Siramshetty, Xin Xu, and Pranav Shah

 

18. Accelerating the discovery and design of antimicrobial peptides with artificial intelligence

Mariana d. C. Aguilera-Puga, Natalia L. Cancelarich, Mariela M. Marani, Cesar de la Fuente-Nunez, and Fabien Plisson