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The Resource Chemoinformatics : concepts, methods, and tools for drug discovery, edited by Jürgen Bajorath, (electronic book)

Chemoinformatics : concepts, methods, and tools for drug discovery, edited by Jürgen Bajorath, (electronic book)

Contributor
Summary
In the post-genomic era, the role informatics technologies plays in chemical and pharmaceutical research has become increasingly important in data management and lead-compound identification. In Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery, well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; the generation of novel classes of molecular descriptors; and Web-based tools for chemical database access and management. Also presented are different methods for describing molecular chirality and conformational parameters and for predicting the drug-like character and basic ADME properties of compounds based on modeling their putative interactions with cytochrome P450 isoforms. State-of-the-art and user-friendly, Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process
Language
eng
Work
Publication
Extent
1 online resource (xiii, 524 p.)
Contents
  • Molecular similarity measures / G.M. Maggiora and V. Shanmugasundaram
  • Evaluation of molecular similarity and molecular diversity methods using biological activity data / P. Willett
  • A web-based chemoinformatics system for drug discovery / S.D. Bembenek ... [et al.]
  • Application of chemoinformatics to high-throughput screening: Practical considerations / C.N. Parker and S.K. Schreyer
  • Strategies for the identification and generation of informative compound sets / M.S. Lajiness and V. Shanmugasundaram
  • Methods for applying the quantitative structure-activity relationship paradigm / E.X. Esposito, A.J. Hopfinger and J.D. Madura
  • D-logp: An alignment-free 3d description of local lipophilicity for qsar studies / J. Gomar ... [et al.]
  • Derivation and applications of molecular descriptors based on approximate surface area / P. Labute
  • Cell-based partitioning / L. Xue, F.L. Stahura and J. Bajorath
  • Partitioning in binary-transformed chemical descriptor spaces / J.W. Godden and J. Bajorath
  • Comparison of methods based on diversity and similarity for molecule selection and the analysis of drug discovery data / R.L. Lam and W.J. Welch
  • Using recursive partitioning analysis to evaluate compound selection methods / S.S. Young and D.M. Hawkins
  • Designing combinatorial libraries optimized on multiple objectives / V.J. Gillet
  • Approaches to target class combinatorial library design / D. Schnur ... [et al.]
  • Simulated annealing: An effective stochastic optimization approach to computational library design / W. Zheng
  • Genetic algorithms for classification of olfactory stimulants / B.K. Lavine ... [et al.]
  • How to describe chirality and conformational flexibility / G.M. Crippen
  • Novel scoring methods in virtual ligand screening / D. Pick
  • Prediction of drug-like molecular properties: Modeling cytochrome p450 interactions / M. Jalaie ... [et al.]
Isbn
9786610360024
Instance
Label
Chemoinformatics : concepts, methods, and tools for drug discovery
Title
Chemoinformatics
Title remainder
concepts, methods, and tools for drug discovery
Statement of responsibility
edited by Jürgen Bajorath
Contributor
Subject
Language
eng
Summary
In the post-genomic era, the role informatics technologies plays in chemical and pharmaceutical research has become increasingly important in data management and lead-compound identification. In Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery, well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; the generation of novel classes of molecular descriptors; and Web-based tools for chemical database access and management. Also presented are different methods for describing molecular chirality and conformational parameters and for predicting the drug-like character and basic ADME properties of compounds based on modeling their putative interactions with cytochrome P450 isoforms. State-of-the-art and user-friendly, Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process
Member of
Cataloging source
COO
Dewey number
615/.19
Illustrations
illustrations
Index
index present
LC call number
RS418
LC item number
.C48 2004
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
http://library.link/vocab/relatedWorkOrContributorName
Bajorath, Jürgen
Series statement
Methods in molecular biology
Series volume
v. 275
http://library.link/vocab/subjectName
  • Cheminformatics
  • MEDICAL
  • MEDICAL
  • MEDICAL
  • MEDICAL
Label
Chemoinformatics : concepts, methods, and tools for drug discovery, 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
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
Molecular similarity measures / G.M. Maggiora and V. Shanmugasundaram -- Evaluation of molecular similarity and molecular diversity methods using biological activity data / P. Willett -- A web-based chemoinformatics system for drug discovery / S.D. Bembenek ... [et al.] -- Application of chemoinformatics to high-throughput screening: Practical considerations / C.N. Parker and S.K. Schreyer -- Strategies for the identification and generation of informative compound sets / M.S. Lajiness and V. Shanmugasundaram -- Methods for applying the quantitative structure-activity relationship paradigm / E.X. Esposito, A.J. Hopfinger and J.D. Madura -- D-logp: An alignment-free 3d description of local lipophilicity for qsar studies / J. Gomar ... [et al.] -- Derivation and applications of molecular descriptors based on approximate surface area / P. Labute -- Cell-based partitioning / L. Xue, F.L. Stahura and J. Bajorath -- Partitioning in binary-transformed chemical descriptor spaces / J.W. Godden and J. Bajorath -- Comparison of methods based on diversity and similarity for molecule selection and the analysis of drug discovery data / R.L. Lam and W.J. Welch -- Using recursive partitioning analysis to evaluate compound selection methods / S.S. Young and D.M. Hawkins -- Designing combinatorial libraries optimized on multiple objectives / V.J. Gillet -- Approaches to target class combinatorial library design / D. Schnur ... [et al.] -- Simulated annealing: An effective stochastic optimization approach to computational library design / W. Zheng -- Genetic algorithms for classification of olfactory stimulants / B.K. Lavine ... [et al.] -- How to describe chirality and conformational flexibility / G.M. Crippen -- Novel scoring methods in virtual ligand screening / D. Pick -- Prediction of drug-like molecular properties: Modeling cytochrome p450 interactions / M. Jalaie ... [et al.]
Control code
SPR55698143
Dimensions
unknown
Extent
1 online resource (xiii, 524 p.)
Form of item
online
Isbn
9786610360024
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
ill.
Specific material designation
remote
Label
Chemoinformatics : concepts, methods, and tools for drug discovery, 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
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
Molecular similarity measures / G.M. Maggiora and V. Shanmugasundaram -- Evaluation of molecular similarity and molecular diversity methods using biological activity data / P. Willett -- A web-based chemoinformatics system for drug discovery / S.D. Bembenek ... [et al.] -- Application of chemoinformatics to high-throughput screening: Practical considerations / C.N. Parker and S.K. Schreyer -- Strategies for the identification and generation of informative compound sets / M.S. Lajiness and V. Shanmugasundaram -- Methods for applying the quantitative structure-activity relationship paradigm / E.X. Esposito, A.J. Hopfinger and J.D. Madura -- D-logp: An alignment-free 3d description of local lipophilicity for qsar studies / J. Gomar ... [et al.] -- Derivation and applications of molecular descriptors based on approximate surface area / P. Labute -- Cell-based partitioning / L. Xue, F.L. Stahura and J. Bajorath -- Partitioning in binary-transformed chemical descriptor spaces / J.W. Godden and J. Bajorath -- Comparison of methods based on diversity and similarity for molecule selection and the analysis of drug discovery data / R.L. Lam and W.J. Welch -- Using recursive partitioning analysis to evaluate compound selection methods / S.S. Young and D.M. Hawkins -- Designing combinatorial libraries optimized on multiple objectives / V.J. Gillet -- Approaches to target class combinatorial library design / D. Schnur ... [et al.] -- Simulated annealing: An effective stochastic optimization approach to computational library design / W. Zheng -- Genetic algorithms for classification of olfactory stimulants / B.K. Lavine ... [et al.] -- How to describe chirality and conformational flexibility / G.M. Crippen -- Novel scoring methods in virtual ligand screening / D. Pick -- Prediction of drug-like molecular properties: Modeling cytochrome p450 interactions / M. Jalaie ... [et al.]
Control code
SPR55698143
Dimensions
unknown
Extent
1 online resource (xiii, 524 p.)
Form of item
online
Isbn
9786610360024
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
ill.
Specific material designation
remote

Subject

Member of

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