Artificial Intelligence for Chemical Sciences : Concepts, Models, and Applications

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Artificial Intelligence for Chemical Sciences : Concepts, Models, and Applications

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  • 製本 Hardcover:ハードカバー版／ページ数 396 p.
  • 言語 ENG
  • 商品コード 9781774918326
  • DDC分類 615.1900285

Full Description

Chemists are increasingly employing artificial intelligence (AI) for diversified applications. This new volume explores the use of AI and its various computer-aided applications for the design of new drugs and chemical products, for toxicity prediction and biodegradation, and for fault diagnosis in chemical processing plants. 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 starting materials, reaction pathways, reaction conditions, improvement in reaction efficiency and selectivity, toxicity, metabolism, biodegradation, and more.

Contents

PART I: AI IN CHEMICAL SCIENCES FOR DESIGNING SYNTHETIC PATHWAYS, TOOLS AND TECHNIQUES 1. Applications and Case Studies of AI in Chemical Sciences 2. Computer-Aided Drug Synthesis and Design 3. Computational Tools and Techniques in Planning Organic Synthesis 4. Patenting Artificial Intelligence-Based Technologies in Chemical and Pharmaceutical Sciences PART II: APPLICATION OF COMPUTATIONAL TOOLS, AI, ML FOR PREDICTING TOXICITY AND BIODEGRADATION 5. Toxicity Predication in Chemistry Based on Machine Learning: A Review 6. Machine Learning Algorithms for Prediction of Chemical Toxicity 7. Artificial Intelligence-Based Prediction of Drug Metabolism 8. Exploration of Computational Approaches in Toxicity Prediction 9. Toxicity Forecasts: Navigating Data-Driven AI/ML Models: From Theory to Practice 10. AI-Based Models for Prediction of Biodegradation 11. Computer-Based Technologies for Prediction of Biodegradation 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 13. Fault Diagnosis in Chemical Process Plants Using Artificial Intelligence 14. Structure Representation Techniques and Applications in Cheminformatics