Coverart for item
The Resource Physico-chemical and computational approaches to drug discovery, edited by Javier Luque and Xavier Barril

Physico-chemical and computational approaches to drug discovery, edited by Javier Luque and Xavier Barril

Label
Physico-chemical and computational approaches to drug discovery
Title
Physico-chemical and computational approaches to drug discovery
Statement of responsibility
edited by Javier Luque and Xavier Barril
Contributor
Subject
Genre
Language
eng
Summary
"Molecular modeling and simulation play a central role in academic and industrial research focused on physico-chemical properties and processes. The efforts carried out in this field have crystallized in a variety of models, simulation methods, and computational techniques that are examining the relationship between the structure, dynamics and functional role of biomolecules and their interactions. In particular, there has been a huge advance in the understanding of the molecular determinants that mediate the interaction between small compounds acting as ligands and their macromolecular targets. This book provides an updated description of the advances experienced in recent years in the field of molecular modeling and simulation of biomolecular recognition, with particular emphasis towards the development of efficient strategies in structure-based drug design."--
Member of
Assigning source
Provided by publisher
Cataloging source
UKRSC
Dewey number
615.1/900113
Illustrations
illustrations
Index
index present
LC call number
RS420
LC item number
.P49 2012eb
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
http://library.link/vocab/relatedWorkOrContributorName
  • Luque Ordóñez, Javier
  • Barril, Xavier
Series statement
RSC Drug Discovery
Series volume
no. 23
http://library.link/vocab/subjectName
  • Drugs
  • Physical chemistry
  • MEDICAL
  • MEDICAL
  • MEDICAL
  • MEDICAL
  • Drugs
Label
Physico-chemical and computational approaches to drug discovery, edited by Javier Luque and Xavier Barril
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
Preface; recognition of ligands by macromolecular targets; thermodynamics of ligand binding; continuum solvation in biomolecular systems; bioavailability prediction at early drug discovery stages: in vitro assays and simple physicochemical rules; computational strategies in drug design; molecular descriptors for database mining; pharmacophore models in drug design; docking and virtual screening; binding free energy calculations and scoring in small-molecule docking; COMparative BINding Energy (COMBINE) analysis as a structure-based 3D-QSAR method; accounting for target flexibility during ligand-receptor docking; enhanced sampling methods in drug design; exploring diversity of drug target sites; expanding the target space: druggability assessment; computational strategies and challenges for targeting protein-protein interactions with small molecules; case studies; using molecular simulations and metadynamics to predict binding free energies and kinetics; the case of COX and CDK2; Computer-assisted design of drug-like synthetic libraries; index
Control code
801076327
Dimensions
unknown
Extent
1 online resource (xv, 418 pages)
Form of item
online
Isbn
9781849735377
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
illustrations
http://library.link/vocab/ext/overdrive/overdriveId
t3738
Specific material designation
remote
System control number
(OCoLC)801076327
Label
Physico-chemical and computational approaches to drug discovery, edited by Javier Luque and Xavier Barril
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
Preface; recognition of ligands by macromolecular targets; thermodynamics of ligand binding; continuum solvation in biomolecular systems; bioavailability prediction at early drug discovery stages: in vitro assays and simple physicochemical rules; computational strategies in drug design; molecular descriptors for database mining; pharmacophore models in drug design; docking and virtual screening; binding free energy calculations and scoring in small-molecule docking; COMparative BINding Energy (COMBINE) analysis as a structure-based 3D-QSAR method; accounting for target flexibility during ligand-receptor docking; enhanced sampling methods in drug design; exploring diversity of drug target sites; expanding the target space: druggability assessment; computational strategies and challenges for targeting protein-protein interactions with small molecules; case studies; using molecular simulations and metadynamics to predict binding free energies and kinetics; the case of COX and CDK2; Computer-assisted design of drug-like synthetic libraries; index
Control code
801076327
Dimensions
unknown
Extent
1 online resource (xv, 418 pages)
Form of item
online
Isbn
9781849735377
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
illustrations
http://library.link/vocab/ext/overdrive/overdriveId
t3738
Specific material designation
remote
System control number
(OCoLC)801076327

Library Locations

    • Thomas Jefferson LibraryBorrow it
      1 University Blvd, St. Louis, MO, 63121, US
      38.710138 -90.311107
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