Guha / Bender Computational Approaches in Cheminformatics and Bioinformatics

1. Auflage 2011
ISBN: 978-1-118-13142-8
Verlag: John Wiley & Sons
Format: EPUB
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 288 Seiten, E-Book

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

Bridging the gap between cheminformatics and bioinformatics forthe first time, Computational Approaches in Cheminformatics andBioinformatics provides insight on how to blend these two sciencesfor progressive research benefits. It describes the development andevolution of these fields, how chemical information may be used forbiological relations and vice versa, the implications of these newconnections, and foreseeable developments in the future.

Using algorithms and domains as workflow tools, thisrevolutionary text drives bioinformaticians to consider chemicalstructure, and similarly, encourages cheminformaticians to considerlarge biological systems such as protein targets and networks.

Computational Approaches in Cheminformatics and Bioinformaticscovers:

* Data sources available for modelling and prediction purposes

* Developments of conventional Quantitative Structure-ActivityRelationships (QSAR)

* Computational tools for manipulating chemical and biologicaldata

* Novel ways of probing the interactions between small moleculesand proteins

Also including insight from public (NIH), academic, andindustrial sources (Novartis, Pfizer), this book offers expertknowledge to aid scientists through industry and academic study.The invaluable applications for drug discovery, cellular andmolecular biology, enzymology, and metabolism make ComputationalApproaches in Cheminformatics and Bioinformatics the essentialguidebook for evolving drug discovery research and alleviating theissue of chemical control and manipulation of various systems.

Autoren/Hrsg.

Guha, Rajarshi

Bender, Andreas

Inhaltsverzeichnis

Contributors.
Foreword.
Preface.
Chapter 1. Bridging Chemical and Biological Data: PublicKnowledge 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, AnsgarSchuffenhauer, Ben Cornett, Vivien Chan, Jason Kondracki, BernhardRohde, and John W. Davies).
Chapter 3. Cheminformatics taking Biology into Account:Protochemometrics (Jarl ES Wikberg, Ola Spjuth, Martin Eklundand 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 MolecularStructures and Biological Networks (Milind Misra, Shawn Martin,and Jean-Loup Faulon).
Chapter 7. Workflows Tools for Managing Biological andChemical 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 BiologicalNetworks (Florian Nigsch).

Über Autor(innen)

RAJARSHI GUHA, PhD, is a Research Scientist at the NIHCenter for Translational Therapeutics in Rockville, Maryland. Hisresearch covers a variety of topics in cheminformatics and chemicaldata mining, addressing software and methodology development aswell as applications in areas such as high throughput screening andhigh content imaging of small molecules and siRNA's. Prior toworking at the NIH, he was a visiting assistant professor in theSchool of Informatics and Computing, Indiana University.
ANDREAS BENDER, PhD, is a Lecturer for MolecularInformatics with the Unilever Centre for Molecular ScienceInformatics at the University of Cambridge. His researchencompasses ways to integrate--and analyze--chemical,biological, and phenotypic data, with the aim to design molecularstructures with a desired property profile. Andreas Bender receivedhis PhD from the University of Cambridge and worked for theNovartis Institutes for Biomedical Research in Cambridge,Massachusetts before returning to his current position inacademia.