[Available for preview] ~ Composition prediction, chemical structure generation, synthesis pathway exploration, reaction condition optimization, toxicity assessment ~
Book Title: Optimization and Analysis Methods for Data Collection in Chemoinformatics ◎ How can we predict unknown areas of chemical substances from "limited data" and "uneven data"? ◎ What kind of data is needed? What are the application examples of analysis methods? What will the prediction accuracy be? ■ Key Points of This Book ≪1≫ Representation and Quantification of Chemical Structures and Descriptor Design Methods ≪2≫ Considerations in Data Collection and Database Construction ≪3≫ Creation of Datasets and Examples of Various Analysis Methods ≪4≫ Specific Applications of Machine Learning and Their Examples ≪5≫ Synthesis Pathway Exploration and Optimization of Reaction Conditions ≪6≫ Applications in Chemical Substance and Material Design and Pharmaceutical Development
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■ Table of Contents Chapter 1: Representation and Quantification of Chemical Structures and the Design and Utilization of Descriptors Chapter 2: Considerations in Data Collection and Database Construction Chapter 3: Creation of Datasets and Examples of Various Analytical Methods Chapter 4: Specific Applications of Machine Learning and Their Examples Chapter 5: Examples of Applications in the Exploration of Synthesis Pathways and Optimization of Reaction Conditions for Chemical Substances Chapter 6: Examples of Applications in the Design of Chemical Substances and Materials Chapter 7: Toxicity Evaluation Methods for Chemical Substances and Their Examples Chapter 8: Examples of Applications in Pharmaceutical Development Chapter 9: Collaboration with and Examples of Utilization in Analytical Informatics ● Publication Date: April 28, 2023 ● Format: A4, 657 pages ● Authors: 55 individuals ● ISBN: 978-4-86104-944-6
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