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Artificial intelligence for chemical sciences : concepts, models, and applications / edited by Shrikaant Kulkarni, PhD, Shashikant Bhandari, PhD, Dushyant Varshney, PhD, P. William, PhD

Published
Palm Bay, FL, USA ; Burlington, ON, Canada : Apple Academic Press, 2025.
Edition
First edition.
Physical Description
1 online resource
Additional Creators
Kulkarni, Shrikaant, Bhandari, Shashikant, Varshney, Dushyant, and William, P.
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Contents
Applications and Case Studies of AI in Chemical Sciences / Shrikaant Kulkarni -- 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 -- Computational Tools and Techniques in Planning Organic Synthesis / Laxmi G. Kathawate, Rohini N. Shelke, Dattatraya N. Pansare, and Aniket P. Sarkate -- Patenting Artificial Intelligence-Based Technologies in Chemical and Pharmaceutical Sciences / Asha Hole, Bhandari Shashikant, Sagar Birajdar, Sandip Surve, and Aniket Sarkate -- 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 -- Machine Learning Algorithms for Prediction of Chemical Toxicity / D. P. Gaikwad and Shambhavi S. Singh --Artificial Intelligence-Based Prediction of Drug Metabolism / Shashikant V. Bhandari, Shital M. Patil, Shivraj N. Mawale, Mrunal C. Belwate, and Somdatta Y. Chaudhari -- Exploration of Computational Approaches in Toxicity Prediction / Prashant R. Murumkar, Rasana Yadav, Rahul Barot, Rutvi Shah, Vijaykumar Srivastava, and M. R. Yadav -- Toxicity Forecasts: Navigating Data-Driven AI/ML Models: From Theory to Practice / B. V. S. Suneel Kumar, Antoine Moitessier, and Nicolas Moitessier -- AI-Based Models for Prediction of Biodegradation / Ganesh B. Patil, Sopan N. Nangare, Shital M. Patil, Shankarsing S. Rajput, and Milind M. Patil -- Computer-Based Technologies for Prediction of Biodegradation / Kumari Neha, Kalicharan Sharma, and Sharad Wakode -- 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 -- Fault Diagnosis of Chemical Process Plant Using Artificial Intelligence / Tejas Tekawade, R. B. Dhumale, and P. B. Mane -- Structure Representation Techniques and Applications in Cheminformatics / Deep V. Shah and Prashant S. Kharkar.
Summary
"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."--
Subject(s)
ISBN
9781003569282 (ebook)
1003569285
9781040267110 (electronic bk. : PDF)
1040267114 (electronic bk. : PDF)
9781040267196 (electronic bk. : EPUB)
104026719X (electronic bk. : EPUB)
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