Recent Advances in Computer Aided Drug Designing


Ashutosh Mani, PhD (Editor) – Assistant Professor, Department of Biotechnology, Motilal Nehru National Institute of Technology Allahabad, India
Akhil Varshney, PhD (Editor) – Assistant Professor, Ramanujan Fellow and Assistant Professor, Jamia Hamdard,  Institute of Molecular Medicine, New Delhi, India

Series: Biochemistry and Molecular Biology in the Post Genomic Era

BISAC: SCI013000

We are extremely happy to introduce our new book, Recent Advances in Computer Aided Drug Designing. While interacting with many researchers in the field of biotechnology and allied sciences, we felt that there was need for a book that could easily bridge the gap between in silico methods applied in structural bioinformatics for drug designing and wet lab workers. Today, when computational skills in biology and biomedical research are in high demand, this book presents updated content for methods and tools applicable in modern computer-aided drug designing. Researchers are pouring knowledge into databases that are publicly available and laboratories across the globe are accessing this information for analysis and further investigation. There is a battery of data scientists involved in development and maintenance of online databases. Alongside them, there is another class of programmers and scientists involved in development of software tools for analysis of this data.

Modern tools based on machine learning are available to provide accuracy and efficiency with speedy analysis of biological and biomedical data. In many cases, analysis of readily available biological data helps to decide future directions for laboratory work. Indications obtained from such analytics save time and resources which could be very crucial in general. Publicly available protein three-dimensional structure and drug databank libraries have facilitated the drug discovery process. Millions of drugs can be screened in a few hours by using virtual screening tools. Molecular viewing tools can be used to visualize macromolecules and their interactions with drugs. Findings from such studies are being used to validate results directly in laboratories.

Efforts have been made to cover all areas relevant for computer-aided drug designing to allow this book to serve as a standard reference book and meet the requirements of graduate students and researchers working in drug design and structural bioinformatics. Some chapters are dedicated to basic concepts in computer-aided drug discovery while other chapters present applications of the available tools in the field. Contents from exemplary method-based chapters are easy to follow and will help new researchers in applying contemporary tools for their studies. The book will also stimulate programmers and data scientists interested in developing tools for structural bioinformatics applications to develop new and improved versions of software. Chapters presenting the basic concepts of methods involved in drug design will help new learners in the field to meet the challenges of designing novel therapeutics by using computational tools.

Cross-disciplinary research is in trend nowadays and such investigations involving experts of their respective fields are highly promising and fruitful. Drug discovery requires experts from health sciences and medical sciences, molecular biologists, bioinformaticians, biotechnologists, biochemists, statisticians, biophysicists and clinicians. For a complete piece of translated product such as a drug, inputs from specialist researchers are needed. Modern rational drug discovery approaches are truly inter-disciplinary fields which require a systems biology approach for successful ventures. This book covers all steps of drug design, from drug target identification to intermediate steps to successful clinical trials, making it truly essential for modern researchers in the drug discovery and structural bioinformatics fields.





Chapter 1. Online Drug Data Banks and Molecular Libraries
(G. Dicky John Davis, R. Archana Preetha and M. Gowri Neelima – Department of Bioinformatics, Sri Ramachandra Institute of Higher Education & Research, Chennai, Tamil Nadu, India, et al.)

Chapter 2. Computational Approaches for Drug Screening and Pharmacokinetic Studies
(Amit Chaudhary, Akhil Varshney, Ashutosh Mani and Shailendra Kumar Srivastava – Amity Institute of Biotechnology, Amity University, Noida, India, et al.)

Chapter 3. Introduction to Molecular Modelling and Structure Prediction
(Rakesh Kumar, Krishna Kumar Ojha and Vijay Kumar Singh – Department of Bioinformatics, Central University of South Bihar, Gaya-Panchanpur road, Karhara, Gaya, India)

Chapter 4. Docking and Molecular Dynamics Simulations for Methotrexate Delivery by Graphene
(Saheen Shehnaz Begum, Nand Kishor Gour and Ramesh Chandra Deka – Department of Chemical Sciences, Tezpur University, Tezpur, Assam, India)

Chapter 5. In Silico Approach to Study the Effect of Mutation on Protein Stability, Function and Potential Binding of an Inhibitor
(Piyush Kumar, Prem Prakash Kushwaha, Atul Kumar Singh and Shashank Kumar – Molecular Signaling & Drug Discovery Laboratory, Department of Biochemistry, Central University of Punjab, Bathinda, Punjab, India)

Chapter 6. Methods for Tertiary Structure Prediction of Protein and Qualitative Assessment
(Birendra Singh Yadav – Centre of Bioinformatics, University of Allahabad, Allahabad, India)

Chapter 7. Drug Design Utilizing Molecular Docking Based Binding Analyses of Human 5HT-Transporter Inhibitors to Combat Internet Addiction and Gaming Disorders
(Bhumika Chauhan, Sisir Nandi and Deepak Teotia – Department of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Affiliated to Uttarakhand Technical University, Kashipur, Uttarakhand, India)

Chapter 8. The Significance & Applicability of Computational Approaches in Combating COVID-19
(Prachi Srivastava, Prekshi Garg, Neha Srivastava and Prahlad Kishore Seth – AMITY Institute of Biotechnology, AMITY University, Lucknow, Uttar Pradesh, India, et al.)

Chapter 9. Molecular Docking of NSAIDs to Cyclooxygenase (COX-2)
(Aditya Kumar Gond, Mohit Kumar, Ankur Kumar Kuntal, Ashutosh Mani and Manish Dwivedi – Department of Biotechnology, Motilal Nehru National Institute of Technology Allahabad, India, et al.)

Chapter 10. Molecular Dynamics Simulation in Drug Discovery
(Rajesh Kumar Pathak, Dev Bukhsh Singh, Satendra Singh, Swati Srivastava and Rajesh Kumar Kesharwani – School of Agricultural Biotechnology, Punjab Agricultural University, Ludhiana, Punjab, India, et al.)

Chapter 11. Pharmacogenomics: Current Trends and Future Possibilities
(Anamika Yadav, Rohini Kumari, Budhyash Gautam and Pramod Katara – Computational Omics Lab, Centre of Bioinformatics, University of Allahabad, Prayagraj, India, et al.)

Chapter 12. Artificial Intelligence: Prospects in Drug Discovery and Health Technology
(Neha Shree Maurya, Amit Chaudhary, Prashant Mani and Ashutosh Mani – Department of Biotechnology, Motilal Nehru National Institute of Technology Allahabad, India, et al.)

Chapter 13. Bioinformatics Intervention in Microbial Therapeutic Enzymes: An Update
(Aiman Tanveer, Sangeeta Yadav, Gautam Anand and Dinesh Yadav – Department of Biotechnology, D.D.U Gorakhpur University, Gorakhpur, Uttar Pradesh, India, et al.)

Chapter 14. In silico Clinical Trials: A Broad-Spectrum Scope of CADD
(Prashant Saxena, Sanjay Mishra, Ram B. Singh and Madhavi Saxena – Department of Biotechnology, KS Vira College of Engineering and Management, Bijnor, Uttar Pradesh, India, et al.)


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