Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development aims at showcasing different structure-based, ligand-based, and machine learning tools currently used in drug design. It also highlights special topics of computational drug design together with the available tools and databases. The integrated presentation of chemometrics, cheminformatics, and machine learning methods under is one of the strengths of the book. The first part of the content is devoted to establishing the foundations of the area. Here recent trends in computational modeling of drugs are presented. Other topics present in this part include QSAR in medicinal chemistry, structure-based methods, chemoinformatics and chemometric approaches, and machine learning methods in drug design. The second part focuses on methods and case studies including molecular descriptors, molecular similarity, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, deep learning and support vector machine in drug design. The third part of the book is dedicated to special topics, including dedicated chapters on topics ranging from de design of green pharmaceuticals to computational toxicology. The final part is dedicated to present the available tools and databases, including QSAR databases, free tools and databases in ligand and structure-based drug design, and machine learning resources for drug design. The final chapters discuss different web servers used for identification of various drug candidates.
- Presents chemometrics, cheminformatics and machine learning methods under a single reference
- Showcases the different structure-based, ligand-based and machine learning tools currently used in drug design
- Highlights special topics of computational drug design and available tools and databases
Section I: Introduction
1. Quantitative structure-activity relationships (QSARs) in medicinal
chemistry
2. Computer-aided Drug Design An overview
3. Structure-based virtual screening in Drug Discovery
4. The impact of Artificial Intelligence methods on drug design
Section
2. Methods and Case studies
5. Graph Machine Learning in Drug Discovery
6. Support Vector Machine in Drug Design
7. Understanding protein-ligand interactions using state-of-the-art computer
simulation methods
8. Structure-based methods in drug design
9. Structure-based virtual screening
10. Deep learning in drug design
11. Computational methods in the analysis of viral-host interactions
12. Chemical space and Molecular Descriptors for QSAR studies
13. Machine learning methods in drug design
14. Deep learning methodologies in drug design
15. Molecular dynamics in predicting stability of drug receptor interactions
Section
3. Special topics
16. Towards models for bioaccumulation suitable for the pharmaceutical
domain
17. Machine Learning as a Modeling Approach for the Account of Nonlinear
Information in MIA-QSAR Applications: A Case Study with SVM Applied to
Antimalarial (Aza)aurones
18. Deep Learning using molecular image of chemical structure
19. Recent Advances in Deep Learning Enabled Approaches for Identification of
Molecules of Therapeutics Relevance
20. Computational toxicology of pharmaceuticals
21. Ecotoxicological QSAR modelling of pharmaceuticals
22. Computational modelling of drugs for neglected diseases
23. Modelling ADMET properties based on Biomimetic Chromatographic Data
24. A systematic chemoinformatic analysis of chemical space, scaffolds and
antimicrobial activity of LpxC inhibitors
Section
4. Tools and databases
25. Tools and Software for Computer Aided Drug Design and Discovery
26. Machine learning resources for drug design
27. Building Bioinformatics Web Applications with Streamlit
28. Free tools and databases in ligand and structure-based drug design
Dr. Kunal Roy is a Professor and Ex-Head in the Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India. He has been a recipient of Commonwealth Academic Staff Fellowship (University of Manchester, 2007) and Marie Curie International Incoming Fellowship (University of Manchester, 2013). The field of his research interest is QSAR and Molecular Modeling with application in Drug Design and Ecotoxicological Modeling. Dr. Roy has published more than 350 research articles in refereed journals (current SCOPUS h index 49). He has also coauthored two QSAR-related books, edited six QSAR books and published more than ten book chapters. Dr. Roy is a Co-Editor-in-Chief of Molecular Diversity (Springer Nature). He also serves as a member of the Editorial Boards of several International Journals.
