Cheminformatics with Python - Zhang, Zhimin; Lu, Hongmei; Wen, Ming
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Erscheint vorauss. 1. Mai 2026
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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,…mehr

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Produktbeschreibung
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.
Autorenporträt
Zhimin Zhang is an Associate Professor of Analytical Chemistry at Central South University, PR China. He received his Bachelor and Doctoral degrees from Central South University. His main research interests are chemometrics and cheminformatics, machine learning and deep learning, high-resolution mass spectrometry and its resolution methods, Raman spectroscopy and its resolution methods, and chemometric software development. In recent years, he has hosted 4 national and provincial research projects, including the National Natural Science Foundation of China (NSFC) Youth Fund, National Major Scientific Instrument and Equipment Development Special Task, Hunan Provincial Natural Science Foundation Youth Fund, and National Postdoctoral Fund. He has also cooperated with B&W Tek, Shimadzu, ExxonMobil, National University of Defense Technology, Yunnan Institute of Tobacco Agricultural Science, and other enterprises and research institutions in the fields of data analysis and software development. He has published more than 100 SCI papers in Analytical Chemistry, Bioinformatics, Analytica Chimica Acta, Analyst, Chemometrics and Intelligent Laboratory Systems, Journal of Chemometrics, and other journals. He has been engaged in the development of chemometric software for analytical instrument data processing for a long time and has developed several sets of chemometric software and obtained 10 computer software copyrights. The developed chemometric software BWIQ (http://bwtek.com/products/bwiq/) is sold worldwide together with B&W Tek Raman and NIR spectrometers. He is currently an invited reviewer for Analytical Chemistry, Chemometrics and Intelligent Laboratory Systems, Analytica Chimica Acta, Journal of Chromatography A, and Analyst.