Applied ChemoinformaticsAchievements and Future Opportunities
Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field.The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes.The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks.Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
1 INTRODUCTION 2 PREDICTION OF PHYSIOCHEMICAL PROPERTIES 2.1 Empirical Methods - Additivity schemes 3 STRUCTURE SPECTRA CORRELATIONS 4 CHEMICAL REACTIONS AND SYNTHESIS DESIGN 4.1 Biochemical Pathways 4.2 Synthetic accessibility 5 DRUG DESIGN/DISCOVERY 5.1 Bioinformatics 5.2 Structure/Fragment-based Virtual Screening (docking) 5.3 Ligand-based Screening 5.4 Pharmacophore perception 5.5 Prediction and Analysis of Active Sites 5.6 Metabolism Prediction 5.7 Chemoinformatics of Natural Products 5.8 ADME 5.9 CombiChem (Library Design) 6 CHEMOTYPES AND TOXPRINT 7 TOXICITY MODELLING AND RISK ASSESMENT (Safety/Risk assessment) 8 ANALYTICAL CHEMISTRY 9 MATERIAL SCIENE 10 FURTHER DIRECTIONS
Thomas Engel has specialized during the last ten years in the field of scientific computing especially in cheminformatics and bioinformatics. He joined the research group of Johann Gasteiger at the University of Erlangen-Nurnberg and the CCG software company where he obtained his knowledge in this fields. Since 2001 he is lecturer at various universities trying to promote and to establish courses in scientific computing. Thomas Engel received his academic degrees at the University of Wurzburg and is now localised at the Ludwig-Maximilians-University in Munich. He is also a member (of the boards) of the Chemistry-Information-Computer section (CIC) of the GDCh, the Bioinformatics section of the DECHEMA and the Molecular Graphics and Modeling Society (German section). Furthermore Thomas Engel is editor at Roempp-Online and at the GDCh "Nachrichten aus der Chemie". Johann Gasteiger obtained his academic degrees at the University of Munich. He was a Postdoctoral fellow in the group of Prof. Andrew Streitwieser Jr. at University of California, Berkeley, USA. He completed his habilitation Technical University of Munich, followed by a professorship. Since 1994, he has been a professor at the University of Erlangen-Nurnberg, where he is the co-founder of "Computer-Chemie-Centrum". He has received numerous awards and is a member of several societies and editorial boards.
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