Cheminformatics with Python

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.

• 1. IntroductionPart I: Python for Cheminformatics2. Python Basics3. Python PackagesPart II: Data and Databases4. Representation of Instrumental Signals5. Representation of Molecules6. Databases in ChemistryPart III: Methods7. Instrumental Signal Processing8. Multivariate Calibration and Resolution9. Manipulation of Molecular Structures10. Classic Machine Learning Methods11. Deep Learning MethodsPart IV: Applications12. Cheminformatics in Analytical Chemistry13. Cheminformatics in Metabonomics14. Cheminformatics in Drug Discovery15. Cheminformatics in Materials ScienceAppendicesA: Necessary Knowledge of MathematicsB: Editors and IDEs