1st Edition
Artificial Intelligence for Chemical Sciences Concepts, Models, and Applications
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. Toxicity Predication in Chemistry Based on Machine Learning: A Review
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. Toxicity Forecasts: Navigating Data-Driven AI/ML Models:From Theory to Practice
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
Biography
Shrikaant Kulkarni, Ph.D., is an Adjunct Professor of Business at the Victorian Institute of Technology, Melbourne, Australia, as well as an Adjunct Professor at the Centre of Research Outcome and Impact at Chitkara University, Punjab, India. Dr. Kulkarni has been a senior academician and researcher for over four decades. He has delivered invited lectures and conducted sessions at national and international conferences and faculty development programs. He has published many research papers and has authored many book chapters. He has edited 25 books, with more in process at present, and also authored four textbooks on engineering chemistry.
Shashikant V. Bhandari, PhD, is a Professor at the All India Shri Shivaji Memorial Society’s College of Pharmacy, Pune, India. With over 24 years of experience in research and academics, Dr. Bhandari made a significant impact on the field of pharmaceutical chemistry through his groundbreaking research on anti-inflammatories, antioxidants, anticonvulsants, anticancer and anti-HIV drugs, and antiviral and antitubercular agents. He has made many presentations and published over 30 research papers in national and international journals. He has been awarded grants for research projects and has received numerous accolades for his work.
Dushyant B. Varshney, PhD, is the Chief Technology Officer at Arcturus Therapeutics, USA. Dr. Varshney has over 25 years of experience at global bio-pharma organizations. Earlier, he was Global Head of Manufacturing, Science & Technology at Gilead-Kite; Vice President and Global Head of Technical Services, Operations and Supply at Jubilant; and Head of Manufacturing, Science and Technology at Pfizer, where he led the American, European, and Asia Pacific teams. He has made many conference presentations, published over 40 articles and book chapters, and edited one book. He was recognized by Insights Success magazine as a Technophile CTO of the Year 2022.
P. William, PhD, is Dean of Research and Development and Assistant Professor of Information Technology at the 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.
