Computational Approaches in Cheminformatics and Bioinformatics (eBook)

Rajarshi Guha, Andreas Bender (Herausgeber)

eBook Download: PDF | EPUB

2011 | 1. Auflage
288 Seiten
John Wiley & Sons (Verlag)
9781118131428 (ISBN)

Infos

A breakthrough guide employing knowledge that unites
cheminformatics and bioinformatics as innovation for the future

Bridging the gap between cheminformatics and bioinformatics for
the first time, Computational Approaches in Cheminformatics and
Bioinformatics provides insight on how to blend these two sciences
for progressive research benefits. It describes the development and
evolution of these fields, how chemical information may be used for
biological relations and vice versa, the implications of these new
connections, and foreseeable developments in the future.

Using algorithms and domains as workflow tools, this
revolutionary text drives bioinformaticians to consider chemical
structure, and similarly, encourages cheminformaticians to consider
large biological systems such as protein targets and networks.

Computational Approaches in Cheminformatics and Bioinformatics
covers:

* Data sources available for modelling and prediction purposes

* Developments of conventional Quantitative Structure-Activity
Relationships (QSAR)

* Computational tools for manipulating chemical and biological
data

* Novel ways of probing the interactions between small molecules
and proteins

Also including insight from public (NIH), academic, and
industrial sources (Novartis, Pfizer), this book offers expert
knowledge to aid scientists through industry and academic study.
The invaluable applications for drug discovery, cellular and
molecular biology, enzymology, and metabolism make Computational
Approaches in Cheminformatics and Bioinformatics the essential
guidebook for evolving drug discovery research and alleviating the
issue of chemical control and manipulation of various systems.

Autor

RAJARSHI GUHA, PhD, is a Research Scientist at the NIH Center for Translational Therapeutics in Rockville, Maryland. His research covers a variety of topics in cheminformatics and chemical data mining, addressing software and methodology development as well as applications in areas such as high throughput screening and high content imaging of small molecules and siRNA's. Prior to working at the NIH, he was a visiting assistant professor in the School of Informatics and Computing, Indiana University. ANDREAS BENDER, PhD, is a Lecturer for Molecular Informatics with the Unilever Centre for Molecular Science Informatics at the University of Cambridge. His research encompasses ways to integrate--and analyze--chemical, biological, and phenotypic data, with the aim to design molecular structures with a desired property profile. Andreas Bender received his PhD from the University of Cambridge and worked for the Novartis Institutes for Biomedical Research in Cambridge, Massachusetts before returning to his current position in academia.

Inhalt

Contributors.

Foreword.

Preface.

Chapter 1. Bridging Chemical and Biological Data: Public
Knowledge Spaces (Paul A. Thiessen, Wolf-D. Ihlenfeldt, Evan E.
Bolton, and Stephen H. Bryant).

Chapter 2. Bridging Chemical and Biological Information:
Implications for Pharmaceutical Drug Discovery (Jeremy L.
Jenkins, Josef Scheiber, Dmitri Mikkailov, Andreas Bender, Ansgar
Schuffenhauer, Ben Cornett, Vivien Chan, Jason Kondracki, Bernhard
Rohde, and John W. Davies).

Chapter 3. Cheminformatics taking Biology into Account:
Protochemometrics (Jarl ES Wikberg, Ola Spjuth, Martin Eklund
and Maris Lapins).

Chapter 4. Compound Activities in Times of Systems Biology
(David E. Patterson).

Chapter 5. Molecular Descriptors for Biological Systems (N.
Sukumar, Sourav Das, Michael Krein, Rahul Godawat, Inna Vitol,
Shekhar Garde, Kristin P. Bennett, and Curt M. Breneman).

Chapter 6. Graphs: Flexible Representations of Molecular
Structures and Biological Networks (Milind Misra, Shawn Martin,
and Jean-Loup Faulon).

Chapter 7. Workflows Tools for Managing Biological and
Chemical Data (Thorsten Meinl, Bernd Wiswedel, and Michael R.
Berthold).

Chapter 8. Using Chemical Structure to Infer Biological Function
(Angelo D. Favia and Irene Nobeli).

Chapter 9. Using Chemical Structure as Probes for Biological
Networks (Florian Nigsch).

Produkt-Details

• Erscheint lt. Verlag: 30.11.2011
• Sprache: englisch
• Themenwelt: Mathematik / Informatik ► Informatik ► Theorie / Studium
• Themenwelt: Naturwissenschaften ► Biologie
• Themenwelt: Naturwissenschaften ► Chemie
• Themenwelt: Technik
• Schlagworte: Bioinformatics & Computational Biology • Bioinformatik • Bioinformatik u. Computersimulationen in der Biowissenschaften • Biowissenschaften • Chemie • Chemistry • Chemoinformatik • Computational Chemistry & Molecular Modeling • Computational Chemistry u. Molecular Modeling • Life Sciences • Physical Chemistry • Physikalische Chemie
• ISBN-13: 9781118131428 / 9781118131428