Oct. 24, 2018
ScienceLiterature

Read and Win: Chemoinformatics & Applied Chemoinformatics

  • ChemoinformaticsChemoinformatics
  • Chemoinformatics
  • Applied Chemoinformatics
  • Thomas Engel
  • Johannes Gasteiger

About the editors:

Johann Gasteiger is Professor emeritus of Chemistry at the University of Erlangen-Nuremberg, Germany, and the co-founder of the “Computer-Chemie-Centrum” at this university. He has worked for 40 years in the field of Chemoinformatics and has received serveral awards for this work. He is a member of varios societies and editorial boards. His research interests are in computer representation of chemical structures and reactions, the development of software for drug design, simulation of chemical reactions, organic synthesis design, simulation of spectra, and chemical information processing by neural networks and genetic algorithms.

Thomas Engel is coordinator at the Departments of Chemistry and Biochemistry of the Ludwig-Maximilians-Universität in Munich, Germany. He received his academic degrees at the University of Würzburg and was later coworker in Gasteiger´s group. Since 2001 he is lecturer at various universities promoting and establishing courses in scientific computing. He is also a long standing member of the Chemistry-Information-Computer section (CIC) of the GDCh and the Molecular Graphics and Modeling Society (German section).

Chemoinformatics - Basic Concepts and Methods

The two books offer two different views of the field of Chemoinformatics. The volume "Basic Concepts and Methods" is a textbook, designed to give readers the background to understand how the presented concepts can be put to action in the different software packages mentioned thoughout the text. The target audience for this book is Master and PhD students in chemistry, biochemistry, and coputer sciences, as well as newcomers to the field.
The volume "From Methods to Applications" complements the textbook, as it focuses on the application of the methods described in detail in the "Basic Concepts and Methods" book. This book is targeted at users of the software mentioned in the books, rather than persons wanting to learn the scientific foundation of Chemoinformatics. The books, which can also be read apart from each other, are presented by way of an interview with the editors.
 

Q&A für “Chemoinformatics: Basic Concepts and Methods”

G.I.T.: What is your main focus in research, what is your main scientific interest?
Gasteiger / Engel: The main focus of our research is Chemoinformatics – the application of informatics methods to solve chemical problems.

Johann Gasteiger has been active in this field since 1972, he can fairly be considered as one of the founders of this field in Germany. The research group developed methods for the computer representation of chemical structures and reactions. This work laid the foundation to databases such as the Beilstein, SpecInfo and ChemInformRX databases as well as the PubChem database. Furthermore, methods were developed for the prediction of properties of chemical compounds through the application of chemometrics and data mining routines. Procedures were also developed for analyzing spectra, for organic synthesis design, for drug discovery and for studying biochemical pathways.

G.I.T.: What was the reason to write the book?
Gasteiger / Engel: In 2003 we edited a book “Chemoinformatics – A Textbook”. As the field of Chemoinformatics has expanded enormously since then, a new edition was required. It soon turned out that now two volumes were necessary for covering the entire field, a textbook on the basic concepts and methods (the present book) as well as a book on the applications of Chemoinformatics to various fields of chemistry and biology (the following book).

G.I.T.: What is the target audience for the book?
Gasteiger / Engel: The book is a textbook for learning about Chemoinformatics, the basic concepts and the methods available. It is aimed at a broad range of students and teachers in chemistry, biochemistry, pharmacology as well as computer science. The book can be used for self-study as well as for students and teachers in courses. It is useful for training specialists as well as for use in regular chemistry courses to provide the students with a basic knowledge about the objectives and methods of Chemoinformatics.

G.I.T.: What knowledge is prerequisite for the book?
Gasteiger / Engel: A basic knowledge of chemistry is sufficient, no special expertise in informatics is required.

G.I.T.: What is the structure of the book?
Gasteiger / Engel: The book starts with an introduction to the computer representation and manipulation of chemical structures and reactions, presents the broad range of databases in chemistry and biology, highlights the various methods for analyzing data by chemometrics and data analysis methods as well as artificial neural networks. This lays the foundation for the discussion of quantitative structure activity/property methods (QSAR and QSPR) for the prediction of properties of chemical compounds. A  chapter on Bioinformatics is also contained as Chemoinformatics and Bioinformatics use similar methods and are often simultaneously used to solve problems in biochemistry and pharmacology.

G.I.T.: Which field can benefit the most from the use of Chemoinformatics?
Gasteiger / Engel: Drug design and Analytical Chemistry are the two fields that already routinely use Chemoinformatics methods. However, applications can be found – and are needed – in all areas of chemistry and many related fields with material science an area that has recently increasingly used Chemoinformatics methods.

G.I.T.: What will be – in your opinion – the “next big thing” in the field?
Gasteiger / Engel: Chemoinformatics has developed many valuable and powerful methods but there is still space for new ideas. With more and more data becoming available big data applications will play an increasingly important role. However, the quality of data is more important than the quantity. This should lead to a better awareness for producing high quality data in chemistry, biology and pharmacology.
 

Q&A für “Applied Chemoinformatics - Achievements and Future Opportunities”

G.I.T.: What is your main focus in research, what is your main scientific interest?
Gasteiger / Engel: The main focus of our research is Chemoinformatics – the application of informatics methods to solve chemical problems. Johann Gasteiger has been active in this field since 1972, he can fairly be considered as one of the founders of this field in Germany. The research group developed methods for the computer representation of chemical structures and reactions. This work laid the foundation to databases such as the Beilstein, SpecInfo and ChemInformRX databases as well as the PubChem database. Furthermore, methods were developed for the prediction of properties of chemical compounds through the application of chemometrics and data mining routines. Procedures were also developed for analyzing spectra, for organic synthesis design, for drug discovery and for studying biochemical pathways.

G.I.T.: What was the reason to write the book?
Gasteiger / Engel: In 2003 we edited a book “Chemoinformatics – A Textbook”. As the field of Chemoinformatics has expanded enormously since then, a new edition was required. It soon turned out that now two volumes were necessary for covering the entire field, a textbook on the basic concepts and methods (the previous book) as well as a book on the applications of Chemoinformatics to various fields of chemistry and biology (this book).

G.I.T.: What is the target audience for the book?
Gasteiger / Engel: The book shows what has been achieved by the application of Chemoinformatics methods in various fields of chemistry and related fields. It is aimed at a broad range of students and teachers in chemistry, biochemistry, pharmacology as well as computer science. The book can be used for self-study as well as for students and teachers in courses. It is useful for training specialists as well as for use in regular chemistry courses to provide the students with a basic knowledge about the objectives and methods of Chemoinformatics. The book also gives a good overview for scientists that want to know which problems have been solved and whether Chemoinformatics could be of interest for their own work.

G.I.T.: What knowledge is prerequisite for the book?
Gasteiger / Engel: A basic knowledge of chemistry is sufficient, no special expertise in informatics is required. Knowledge acquired by reading the book “Chemoinformatics – Basic Concepts and Methods” would be very helpful. The two books are highly interlinked.

G.I.T.: What is the structure of the book?
Gasteiger / Engel: The book starts with a brief presentation of QSAR(QSPR methods for the prediction of properties of compounds. Then the handling of chemical reactions and biochemical pathways as well as computer-assisted oganic synthesis design  is discussed. This is followed by a discussion of the analysis of spectral data and the state of the art of computer-assisted structure elucidation systems. Then, a wide variety of methods and applications in drug discovery is presented. This is followed by applications of Chemoinformatics in agricultural research, in regulatory science, in Analytical Chemistry, in Food Chemistry and in Cosmetics Products discovery.  A large variety of applications in Material Science have recently appeared and these applications will certainly increase in importance. Then, applications for process control and the development of soft sensors monitoring industrial processes are highlighted. The last chapter presents many areas for future developments.

G.I.T.: Which field can benefit the most from the use of Chemoinformatics?
Gasteiger / Engel: Drug design and Analytical Chemistry are the two fields that already routinely use Chemoinformatics methods. However, applications can be found – and are needed – in all areas of chemistry and many related fields such as agrichemical, food and cosmetics industry. Material science is an area that has recently shown many interesting applications of Chemoinformatics methods and will certainly strongly increase in importance.

G.I.T.: What will be – in your opinion – the “next big thing” in the field?
Gasteiger / Engel: The impact of chemicals on human health and the environment will increasingly be studied by Chemoinformatics methods. The analysis of big data will certainly become very important in chemistry. It will show that the quality of data is of high importance and thus make chemists and biologists strive for better data. This will change the way research will be done  much in the same way as the availabiliy of databases – developed by Chemoinformatics methods – has had a big impact on research.

 

J. Gasteiger, T. Engel (Eds.)
Chemoinformatics: Basic Concepts and Methods
Softcover
2018
 

ISBN: 978-3-527-33109-3

 

Also available in digital formats!

 

J. Gasteiger, T. Engel (Eds.)
Applied Chemoinformatics - Achievements and Future Opportunities
Softcover
2018
ISBN: 978-3-527-34201-3
Also available in digital formats!

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