Cheminformatics with Python

Hongmei Lu · Ming Wen

2026年12月 · Theoretical and Computational Chemistry 第 26 冊 · Elsevier

電子書

512

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關於本電子書

Cheminformatics with Python provides a ground-up, practical introduction that helps reader make effective use of the software. In four parts, including programming, data, methods, and applications, the book provides a brief introduction to Python language and related scientific computing, cheminformatics, machine learning, and deep learning packages and presents a systematic study of the representation of instrumental data, including molecular structures and common chemical databases. The methods section covers analytical signal processing, multivariate calibration, multivariate resolution, classical machine learning, and deep learning methods. Finally, the application section presents case studies of successful applications of cheminformatics in analytical chemistry, metabolomics, drug discovery, and more.A supporting appendix section and the necessary mathematical, statistical, and information theory-related theories are provided, along with practical tips such as code editors and source code management. Online coding materials on GitHub and an individual Jupyter notebook for each chapter further support practical learning. This book will be a great resource for senior undergraduate students, graduate students, post-docs, and professors primarily in the field of computational and analytical chemistry. - Provides an in-depth understanding of the application of deep learning in cheminformatics using Python software - Simultaneously introduces the basic principles and implementations of deep learning algorithms, demonstrating how to apply deep learning models to chemical data for prediction and classification using Python - Delves into rich case studies and practical project examples to help readers apply what they have learned to real chemical problems and data - Accompanied by an online GitHub repository with relevant Python code for each chapter - Includes an accompanying Jupyter Notebook containing relevant data, methods, and application examples, which can be run directly to get the results

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關於作者

Hongmei Lu is a Professor of Analytical Chemistry at Central South University, PR China. She received her Bachelor and Doctoral degrees from Central South University. She is Vice Dean of the College of Chemistry and Chemical Engineering, Specially Appointed Professor of Furong Scholar, Editor of Chemometrics and Intelligent Laboratory System, Member of the Committee of Computational Chemistry of the Chinese Chemical Society, Executive Director of Hunan Chemical and Chemical Society, Executive Director of Hunan Provincial Inspection and Testing. She is also a member of the Executive Director of Hunan Chemical and Chemical Society, Executive Director of Hunan Provincial Inspection and Testing Society, Director of China Biological Testing and Monitoring Industry Technology Innovation Strategic Alliance, Director of National Chemistry Experimental Demonstration Center, Head of National Virtual Simulation Project, Member of the Tenth Hunan Youth Federation, Baosteel Excellent Teacher Award, Yuying Talent Program of Central South University. She has been awarded the second prize in Natural Science Award of Hunan Province, the third prize in Science and Technology Progress Award of Hunan Province, the third prize in Science and Technology Award of China Petroleum and Chemical Automation Industry, the first prize in Science and Technology Progress Award of Huaihua City, and the first prize of Teaching Achievement of Hunan Province. She has published more than 160 papers in international academic journals such as Anal Chem, Trend Anal Chem, Metabolomics, Bioinformatics, J Chromatogr A, etc. She has co-authored 3 monographs in English. She has led more than 20 research projects, including 7 National Natural Science Foundation of China projects. She has received funding from the Biotechnology and Life Sciences Research Council (BBSRC) and the Erasmus Mundus Program of the European Union to visit and lecture at the University of Manchester (UK), the Universities of Cadiz and Barcelona (Spain), the University of Algarve (Portugal), and the University of Bergen (Norway). In recent years, she has hosted the international conferences "6th International Conference On Separation Science and Technology" and "Chemometrics in Analytical Chemistry, 2015". She has participated in various international and domestic academic conferences and made invited presentations.Ming Wen is a Research Assistant at the College of Chemistry and Chemical Engineering, Central South University, PR China. He received his Bachelor's degree from Henan Normal University and Doctoral degrees from Central South University. His main research interests are in the fields of drug discovery, hyperspectral imaging, machine learning, and deep learning. In recent years, he has participated in 4 national and provincial research projects and published more than 10 papers in bioinformatics, Journal of proteome research amongst other publications.