Biophysical and Computational Tools in Drug Discovery

1. Front Matter

   Pages i-viii

   PDF

2. Kinetic Profiling of Ligands and Fragments Binding to GPCRs by TR-FRET

   • David A. Sykes, Leire Borrega-Roman, Clare R. Harwood, Bradley Hoare, Jack M. Lochray, Thais Gazzi et al.

   Pages 1-32

3. Role of Mass Spectrometry in Modern Herbal Drug Research

   • Brijesh Kumar, K. P. Madhusudanan

   Pages 33-64

4. Protein Labeling and Structure Determination by NMR Spectroscopy

   • Surbhi Mundra, Jay Kumar, Diva Maheshwari, Vaibhav K. Shukla, Rahul Yadav, S. V. S. Rama Krishna Pulavarti et al.

   Pages 65-131

5. Relativistic Quantum Chemical and Molecular Dynamics Techniques for Medicinal Chemistry of Bioinorganic Compounds

   • Krishnan Balasubramanian

   Pages 133-193

6. A Computational Search for Peptide Vaccines Using Novel Mathematical Descriptors of Sequences of Emerging Pathogens

   • Shreyans Chatterjee, Sumanta Dey, Ashesh Nandy, Subhash C. Basak

   Pages 195-220

7. Generative AI Models for Drug Discovery

   • Bowen Tang, John Ewalt, Ho-Leung Ng

   Pages 221-243

8. Machine Learning Methods in Antiviral Drug Discovery

   • Olga A. Tarasova, Anastasia V. Rudik, Sergey M. Ivanov, Alexey A. Lagunin, Vladimir V. Poroikov, Dmitry A. Filimonov

   Pages 245-279

9. Ligand- and Structure-Based Virtual Screening in Drug Discovery

   • Shome S. Bhunia, Mridula Saxena, Anil K. Saxena

   Pages 281-339

10. A Rapid Computational Screening of Millions of Molecules to Identify Sequence-Specific DNA Minor Groove Binders via Physicochemical Descriptors

    • Pradeep Pant, B. Jayaram

    Pages 341-367

11. Probing with Pharmacophore Modeling the Chloroquine Resistance and Designing Novel Antimalarials

    • Pawan Kumar, Indira Ghosh

    Pages 369-402

This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals frompharmaceutical industry interested in drug design and discovery.

• Drug Discovery and Design
• Biophysical Tools
• Structure and Ligand-based Virtual Screening
• Computational Drug Discovery
• Generative Machine Learning
• Herbal Drugs
• TR-FRET
• NMR
• X-ray Crystallography
• Mass Spectrometry
• Quantum Chemical Techniques
• Quantum Dynamics
• Structural Biology

• GIPER, Kashipur, India

  Anil Kumar Saxena

Dr. Anil K. Saxena, Emeritus Scientist, Ex-Chief Scientist Central Drug Research Institute, Lucknow, India, is actively involved in the fields of Medicinal Chemistry & Computer Aided Drug Design (CADD). With 50+ years of research experience, several publications in journals and books, and 70 patents, he is the recipient of numerous awards, including the Alexander von Humboldt Fellowship, INSA Young Scientist Medal , Themis Chemicals UDCT Diamond Jubilee Distinguished Fellowship, Ranbaxy Research Award in Pharmaceutical Sciences, an Honorary Medal for outstanding contributions to Medicinal Chemistry and International Scientific collaboration Moscow, Russia, 2004, and Prof. P.K. Bose Memorial Award (Indian Chemical Society, 2009). Dr. Saxena is a Fellow of the Royal Society of Chemistry, UK, and is also series editor of “Topics in Medicinal Chemistry” published by Springer. He is the Editorial Board Member of different journals like Medicinal Chemistry Research, SAR and QSAR in Environmental Research, Current Topics in Medicinal Chemistry and online International journal ARKIVOC, and he is also member of several committees including the American Chemical Society.

 

 

Policies and ethics