Coverart for item
The Resource Chemoinformatics and computational chemical biology, edited by Jürgen Bajorath, (electronic book)

Chemoinformatics and computational chemical biology, edited by Jürgen Bajorath, (electronic book)

Label
Chemoinformatics and computational chemical biology
Title
Chemoinformatics and computational chemical biology
Statement of responsibility
edited by Jürgen Bajorath
Contributor
Subject
Language
eng
Summary
Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular Biology{u2122} series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study
Member of
Cataloging source
GW5XE
Dewey number
542/.85
Illustrations
illustrations
Index
index present
LC call number
QD39.3.E46
LC item number
C54 2011
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
http://library.link/vocab/relatedWorkOrContributorName
Bajorath, Jürgen
Series statement
  • Methods in molecular biology
  • Springer protocols
Series volume
v. 672
http://library.link/vocab/subjectName
  • Cheminformatics
  • Computational biology
Label
Chemoinformatics and computational chemical biology, edited by Jürgen Bajorath, (electronic book)
Instantiates
Publication
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
Some trends in chem(o)informatics / Wendy A. Warr -- Molecular similarity measures / Gerald M. Maggiora and Veerabahu Shanmugasundaram -- The ups and downs of structure-activity landscapes / Rajarshi Guha -- Computational analysis of activity and selectivity cliffs / Lisa Peltason and Jürgen Bajorath -- Similarity searching using 2D structural fingerprints / Peter Willett -- Predicting the performance of fingerprint similarity searching / Martin Vogt and Jürgen Bajorath -- Bayesian methods in virtual screening and chemical biology / Andreas Bender -- Reduced graphs and their applications in chemoinformatics / Kristian Birchall and Valerie J. Gillet -- Fragment descriptors in structure-property modeling and virtual screening / Alexandre Varnek -- The scaffold tree : an efficient navigation in the scaffold universe / Peter Ertl, Ansgar Schuffenhauer, and Steffen Renner -- Pharmacophore-based virtual screening / Dragos Horvath -- De novo drug design / Markus Hartenfeller and Gisbert Schneider -- Classification of chemical reactions and chemoinformatics processing of enzymatic transformations / Diogo A.R.S. Latino and João Aires-de-Sousa -- Informatics approach to the rational design of siRNA libraries / Jerry O. Ebalunode, Charles Jagun, and Weifan Zheng -- Beyond rhodopsin : G protein-coupled receptor structure and modeling incorporating the [beta]2-adrenergic and adenosine A2a crystal structures / Andrew J. Tebben and Dora M. Schnur -- Methods for combinatorial and parallel library design / Dora M. Schnur, Brett R. Beno, Andrew J. Tebben, and Cullen Cavallaro -- The interweaving of cheminformatics and HTS / Anne Kümmel and Christian N. Parker -- Computational systems chemical biology / Tudor I. Oprea, Elebeoba E. May, Andrei Leitão, and Alexander Tropsha -- Ligand-based approaches to in silico pharmacology / David Vidal, Ricard Garcia-Serna, and Jordi Mestres -- Molecular test systems for cmputational selectivity studies and systematic analysis of compound selectivity profiles / Dagmar Stumpfe, Eugen Lounkine, and Jürgen Bajorath -- Application of support vector machine-based ranking strategies to search for target-selective compounds / Anne Mai Wassermann, Hanna Geppert, and Jürgen Bajorath -- What do we know? : simple statistical techniques that help / Anthony Nicholls
Control code
SPR670220925
Dimensions
unknown
Extent
1 online resource (x, 588)
Form of item
online
Isbn
9781607618393
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other control number
10.1007/978-1-60761-839-3
Other physical details
ill.
Reproduction note
Electronic resource.
Specific material designation
remote
Label
Chemoinformatics and computational chemical biology, edited by Jürgen Bajorath, (electronic book)
Publication
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
Some trends in chem(o)informatics / Wendy A. Warr -- Molecular similarity measures / Gerald M. Maggiora and Veerabahu Shanmugasundaram -- The ups and downs of structure-activity landscapes / Rajarshi Guha -- Computational analysis of activity and selectivity cliffs / Lisa Peltason and Jürgen Bajorath -- Similarity searching using 2D structural fingerprints / Peter Willett -- Predicting the performance of fingerprint similarity searching / Martin Vogt and Jürgen Bajorath -- Bayesian methods in virtual screening and chemical biology / Andreas Bender -- Reduced graphs and their applications in chemoinformatics / Kristian Birchall and Valerie J. Gillet -- Fragment descriptors in structure-property modeling and virtual screening / Alexandre Varnek -- The scaffold tree : an efficient navigation in the scaffold universe / Peter Ertl, Ansgar Schuffenhauer, and Steffen Renner -- Pharmacophore-based virtual screening / Dragos Horvath -- De novo drug design / Markus Hartenfeller and Gisbert Schneider -- Classification of chemical reactions and chemoinformatics processing of enzymatic transformations / Diogo A.R.S. Latino and João Aires-de-Sousa -- Informatics approach to the rational design of siRNA libraries / Jerry O. Ebalunode, Charles Jagun, and Weifan Zheng -- Beyond rhodopsin : G protein-coupled receptor structure and modeling incorporating the [beta]2-adrenergic and adenosine A2a crystal structures / Andrew J. Tebben and Dora M. Schnur -- Methods for combinatorial and parallel library design / Dora M. Schnur, Brett R. Beno, Andrew J. Tebben, and Cullen Cavallaro -- The interweaving of cheminformatics and HTS / Anne Kümmel and Christian N. Parker -- Computational systems chemical biology / Tudor I. Oprea, Elebeoba E. May, Andrei Leitão, and Alexander Tropsha -- Ligand-based approaches to in silico pharmacology / David Vidal, Ricard Garcia-Serna, and Jordi Mestres -- Molecular test systems for cmputational selectivity studies and systematic analysis of compound selectivity profiles / Dagmar Stumpfe, Eugen Lounkine, and Jürgen Bajorath -- Application of support vector machine-based ranking strategies to search for target-selective compounds / Anne Mai Wassermann, Hanna Geppert, and Jürgen Bajorath -- What do we know? : simple statistical techniques that help / Anthony Nicholls
Control code
SPR670220925
Dimensions
unknown
Extent
1 online resource (x, 588)
Form of item
online
Isbn
9781607618393
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other control number
10.1007/978-1-60761-839-3
Other physical details
ill.
Reproduction note
Electronic resource.
Specific material designation
remote

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