Chemistry

Artificial Intelligence for Chemical Sciences
Concepts, Models, and Applications

Editors: Shrikaant Kulkarni, PhD
Shashikant Bhandari, PhD
Dushyant Varshney, PhD
P. William, PhD

Artificial Intelligence for Chemical Sciences

In Production
Pub Date: Forthcoming October 2024
Hardback Price: $240 US | £180 UK
Hard ISBN: 9781774918326
Pages: Est. 386pp w/index
Binding Type: Hardback / ebook
Notes: 11 color and 90 b/w illustrations

Chemists are increasingly employing artificial intelligence (AI) for diversified applications. This new volume explores the use of AI and its various computer-aided applications in the design of new drugs and chemical products, for toxicity prediction and biodegradation, and for fault diagnosis in chemical processing plants.

With chapter authors and editors from diverse fields, the volume highlights how AI has facilitated and accelerated drug discovery research and development and in other chemical sciences to date. This book provides mathematical and nonmathematical applications of artificial intelligence in chemical sciences.

The volume explores knowledge and reasoning-based approaches of the field of chemintelligence to make predictions about the right molecules with given structures and properties as precursors or stating materials, reaction pathways, reaction conditions, improvement in the reaction efficiency and selectivity, toxicity, metabolism, biodegradation, and spin-off from research and reaction database systems. The book covers a host of aspects such as design and identification of the right molecules as precursors, following and predicting of kinetics and thermodynamics of reactions, predicting yield or atom economy, enhancing recovery or process efficiency, optimizing process conditions, identifying right pathways, designing new pathways, etc.

This book will be valuable to academicians, researchers, and students in enriching their knowledge base and furthering their research initiatives.

CONTENTS:
Preface

PART I: AI IN CHEMICAL SCIENCES FOR DESIGNING SYNTHETIC PATHWAYS, TOOLS AND TECHNIQUES
1. Applications and Case Studies of AI in Chemical Sciences

Shrikaant Kulkarni

2. Computer-Aided Drug Synthesis and Design
Mubarak H. Shaikh, Sachin P. Kunde, Vijay M. Khedkar, Dattatraya N. Pansare, Aniket P. Sarkate, and Shankar R. Thopate

3. Computational Tools and Techniques in Planning Organic Synthesis
Laxmi G. Kathawate, Rohini N. Shelke, Dattatraya N. Pansare, and Aniket P. Sarkate

4. Patenting Artificial Intelligence-Based Technologies in Chemical and Pharmaceutical Sciences
Asha Hole, Bhandari Shashikant, Sagar Birajdar, Sandip Surve, and Aniket Sarkate

PART II: APPLICATION OF COMPUTATIONAL TOOLS, AI, ML FOR PREDICTING TOXICITY AND BIODEGRADATION
5. Machine Learning-Based Toxicity Predication in Chemistry

Dattatraya N. Pansare, Rohini N. Shelke, Aniket P. Sarkate, Anant B. Kanagare, Ajit Dhas, Devidas S. Bhagat, and Bharat K. Dhotre

6. Machine Learning Algorithms for Prediction of Chemical Toxicity
D. P. Gaikwad and Shambhavi. S. Singh

7. Artificial Intelligence-Based Prediction of Drug Metabolism
Shashikant V. Bhandari, Shital M. Patil, Shivraj N. Mawale, Mrunal C. Belwate, and Somdatta Y. Chaudhari

8. Exploration of Computational Approaches in Toxicity Prediction
Prashant R. Murumkar, Rasana Yadav, Rahul Barot, Rutvi Shah, Vijaykumar Srivastava, and M. R. Yadav
9. Navigating Data-Driven AI/ML Models for Toxicity Forecasts
Suneel Kumar B.V.S, Antoine Moitessier, and Nicolas Moitessier

10. AI-Based Models for Prediction of Biodegradation
Ganesh B. Patil, Sopan N. Nangare, Shital M. Patil, Shankarsing S. Rajput, and Milind M. Patil

11. Computer-Based Technologies for Prediction of Biodegradation
Kumari Nehaa, Kalicharan Sharmab, and Sharad Wakodea

PART III: APPLICATION OF EXPERT SYSTEMS AND AI IN FAULT DIAGNOSIS AND STRUCTURE REPRESENTATION
12. Exploring the Range of Knowledge-Based Prediction Applications in Chemistry

Rohini N. Shelke, Laxmi G. Kathawate, Dattatraya N. Pansare, Aniket P. Sarkate, Ajit K. Dhas, Pravin N. Chavan, Shailee V. Tiwari, Deepak K. Lokwani, and Shivraj N. Mawale

13. Fault Diagnosis in Chemical Process Plants Using Artificial Intelligence
Tejas Tekawade, R. B. Dhumale, and P. B. Mane

14. Structure Representation Techniques and Applications in Cheminformatics
Deep V. Shah and Prashant S. Kharkar

Index


About the Authors / Editors:
Editors: Shrikaant Kulkarni, PhD
Adjunct Professor, Faculty of Business, Victorian Institute of Technology, Melbourne, Australia; Adjunct Professor, Centre of Research Outcome and Impact, Chitkara University, Punjab, India

Shrikaant Kulkarni, Ph.D., is currently a Adjunct Professor, Faculty of Business, Victorian Institute of Technology, Melbourne, Australia; Adjunct Professor, Centre of Research Outcome and Impact, Chitkara University, Punjab, India. Dr. Kulkarni has been a senior academician and researcher for more than four decades. He has delivered invited lectures and conducted sessions at national and international conferences as well as faculty development programs. He has guided many major and minor projects in the subject areas such as engineering chemistry, green chemistry, nanotechnology, analytical chemistry, catalysis, chemical engineering materials, industrial organization, and management. He has published over 100 research papers in national and international journals and conferences of repute. He has authored 45 book chapters in books published by Springer Nature, Apple Academic Press, Elsevier, Wiley, and IET. He has edited twelve books published by Apple Academic Press/CRC Press and Springer Nature. Another ten books are in the offing. He authored four textbooks in engineering chemistry. Dr. Kulkarni holds MSc, MPhil, and PhD degrees in Chemistry in addition to master’s degrees in Economics, Business Management, and Political Science. He has expertise in the fields of materials science, green chemistry and engineering, analytical chemistry, and green nanoscience and nanotechnology. He also has expertise in wastewater treatment, green and analytical chemistry, and advanced areas in chemical engineering and materials science.

Shashikant Bhandari, PhD
Professor, All India Shri Shivaji Memorial Society’s College of Pharmacy, Pune, India

Shashikant V. Bhandari, PhD, is working as a Professor at All India Shri Shivaji Memorial Society’s College of Pharmacy, Pune, India. With over 24 years of experience in research and academics, a testament to his commitment to scholarly guidance, Professor Bhandari has mentored over 50 postgraduate students and four PhD research scholars. Dr. Bhandari made a significant impact on the field of pharmaceutical chemistry through his groundbreaking research on various topics, including anti-inflammatories,, antioxidants, anti-convulsants, anticancer and anti-HIV drugs, and antiviral and antitubercular agents. He has made over 25 presentations and published over 30 research papers in national and international journals. His papers have been cited at least 870 times. A visionary researcher, Dr. Bhandari also filed two patents for his innovative discoveries. He has been awarded Quality Improvement Programme grants and minor research projects worth more than $60,000 US, funded by the AICTE New Delhi and S.P.P. University, Pune, India. Dr. Bhandari has received numerous accolades, including a Best Research Publication Award in 2011 by V Life Science Pvt. Ltd., Pune; and Best Research Mentor International Award (2019. He has attended the International Conference on QSAR and Systems Biology at Uppsala University, Sweden (2008). Moreover, he serves as a reviewer for various international journals.

Dushyant Varshney, PhD
Chief Technology Officer, Arcturus Therapeutics, USA

Dushyant B. Varshney, PhD, is the Chief Technology Officer at Arcturus Therapeutics in USA. He is responsible for Global CMC, Product Development, Technical Operations, and Quality. Dr. Varshney has over 25 years of experience at global bio-pharma organizations, leading the entire product life-cycle of diverse biotech modalities, including mRNA therapeutics, gene and cell-based therapy, biologics, vaccines, and sterile injectables. He has made significant contributions towards 30+ launches and has ensured supply of more than 10B+ doses, totaling over $20B in revenues at companies including Gilead, Pfizer, Novartis, and Sanofi. Before joining Arcturus, Dr. Varshney was the Global Head of Manufacturing, Science & Technology at Gilead-Kite. Prior to that, he served as the Vice President and Global Head of Technical Services, Operations and Supply at Jubilant, and as the Head of Manufacturing, Science and Technology at Pfizer, where he led the America, Europe & Asia Pacific teams. At Novartis, he contributed to commercial technology transfer, qualification, and manufacturing of Flucelvax® (first US cell-based influenza vaccine), Trivalent & Quadrivalent, pre-pandemic vaccine stockpiles (bird & swine-flu, H5N1, H3N2, H7N9), and pandemic response strategies. Dr. Varshney received his PhD in Chemistry from the University of Iowa, MPharm from the Institute of Chemical Technology, Mumbai, and BPharm from the University of Pune in India. He has made over 120 conference presentations, published over 40 articles and book chapters, and edited the book Lyophilized Biologics & Vaccines, published by Springer. He was recently recognized by Insights Success magazine as a Technophile CTO of the Year 2022 (December) (https://lnkd.in/gM3NdA8V).

P. William, PhD
Dean, Research & Development and Assistant Professor in the Department of Information Technology, Sanjivani College of Engineering, SPPU, Pune

P. William, PhD, is Dean of Research and Development and Assistant Professor in the Department of Information Technology at Sanjivani College of Engineering, Savitribai Phule Pune University, India. He has published many papers in Scopus-indexed journals and IEEE conferences. His field of research includes natural language processing, artificial intelligence, deep learning, machine learning, soft computing, cybersecurity, and cloud computing. He has been associated with numerous multinational companies including IBM, TATA Consultancy Services Limited, etc. and various educational groups. He has served as session chair and keynote speaker at multiple Scopus-indexed international conferences. He was also appointed as a reviewer for reputed Scopus/WOS-indexed journals. He is a member of the Institute of Electrical and Electronics Engineers and Quality Circle Forum of India, among other professional bodies. He received his Bachelor of Engineering in Computer Science and Engineering and Master of Technology in Computer Science and Engineering from CSVTU, Bhilai, India. He completed his PhD in the Department of Computer Science and Engineering in the School of Engineering & Information Technology, MATS University, Raipur, India.




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