Coverart for item
The Resource Computational drug discovery and design, edited by Riccardo Baron, (electronic resource)

Computational drug discovery and design, edited by Riccardo Baron, (electronic resource)

Label
Computational drug discovery and design
Title
Computational drug discovery and design
Statement of responsibility
edited by Riccardo Baron
Contributor
Subject
Genre
Language
eng
Member of
Cataloging source
BTCTA
Dewey number
615.1/9
LC call number
  • RS420
  • QH506
LC item number
  • .C654 2012
  • .M45 v.819
http://library.link/vocab/relatedWorkOrContributorName
Baron, Riccardo
Series statement
  • Methods in molecular biology
  • Springer protocols
Series volume
819
http://library.link/vocab/subjectName
  • Drugs
  • Drug development
  • Drug Design
  • Drug Discovery
  • Computational Biology
  • Computer-Aided Design
Label
Computational drug discovery and design, edited by Riccardo Baron, (electronic resource)
Instantiates
Publication
Bibliography note
Includes bibliographical references and index
Contents
A molecular dynamics ensemble-based approach for the mapping of druggable binding sites / Anthony Ivetac and J. Andrew McCammon -- Analysis of protein binding sites by computational solvent mapping / David R. Hall, Dima Kozakov, and Sandor Vajda -- Evolutionary trace for prediction and redesign of protein functional sites / Angela Wilkins ... [et al.] -- Information entropic functions for molecular descriptor profiling / Anne Mai Wassermann ... [et al.] -- Expanding the conformational selection paradigm in protein-ligand docking / Guray Kuzu ... [et al.] -- Flexibility analysis of biomacromolecules with application to computer-aided drug design / Simone Fulle and Holger Gohlke -- On the use of molecular dynamics receptor conformations for virtual screening / Sara E. Nichols, Riccardo Baron, and J. Andrew McCammon -- Virtual ligand screening against comparative protein structure models / Hao Fan, John J. Irwin, and Andrej Sali -- AMMOS software : method and application / Tania Pencheva ... [et al.] -- Rosetta ligand docking with flexible XML protocols / Gordon Lemmon and Jens Meiler -- Normal mode-based approaches in receptor ensemble docking / Claudio N. Cavasotto -- Application of conformational clustering in protein-ligand docking / Giovanni Bottegoni, Walter Rocchia, and Andrea Cavalli -- How to benchmark methods for structure-based virtual screening of large compound libraries / Andrew J. Christofferson and Niu Huang -- AGGRESCAN : method, application, and perspectives for drug design / Natalia S. de Groot ... [et al.] -- ATTRACT and PTOOLS : open source programs for protein-protein docking Sebastian Schneider ... [et al.] -- Prediction of interacting protein residues using sequence and structure data / Vedran Franke, Mile Šikić, and Kristian Vlahoviček -- MM-GB/SA rescoring of docking poses / Cristiano R.W. Guimarães -- A case study of scoring and rescoring in peptide docking / Zunnan Huang and Chung F. Wong -- The solvated interaction energy method for scoring binding affinities / Traian Sulea and Enrico O. Purisima -- Linear interaction energy : method and applications in drug design / Hugo Guitiérrez-de-Terán and Johan Åqvist -- Estimation of conformational entropy in protein-ligand interactions : a computational perspective / Anton A. Polyansky, Ruben Zubac, and Bojan Zagrovic -- Explicit treatment of water molecules in data-driven protein-protein docking : the solvated HADDOCKing approach / Panagiotis L. Kastritis, Aalt D.J. van Dijk, and Alexandre M.J.J. Bonvin -- Protein-water interactions in MD simulations : POPS/POPSCOMP solvent accessibility analysis, solvation forces and hydration sites / Arianna Fornili ... [et al.] -- Computing the thermodynamic contributions of interfacial water / Zheng Li and Themis Lazaridis -- Assignment of protonation states in proteins and ligands : combining pKa prediction with hydrogen bonding network optimization / Elmar Krieger ... [et al.] -- Best practices in free energy calculations for drug design / Michael R. Shirts -- Independent-trajectory thermodynamic integration : a practical guide to protein-drug binding free energy calculations using distributed computing / Morgan Lawrenz ... [et al.] -- Free energy calculations from one-step perturbations / Chris Oostenbrink -- Using metadynamics and path collective variables to study ligand binding and induced conformational transitions / Neva Bešker and Francesco L. Gervasio -- Accelerated molecular dynamics in computational drug design / Jeff Wereszczynski and J. Andrew McCammon -- Molecular dynamics applied in drug discovery : the case of HIV-1 protease / Yi Shang and Carlos Simmerling -- Decomposing the energetic impact of drug-resistant mutations : the example of HIV-1 protease-DRV binding / Yufeng Cai and Celia Schiffer -- Guide to virtual screening : application to the Akt phosphatase PHLPP / William Sinko ... [et al.] -- Molecular-level simulation of pandemic influenza glycoproteins / Rommie E. Amaro and Wilfred W. Li -- Homology modeling of cannabinoid receptors : discovery of cannabinoid analogues for therapeutic use / Chia-en A. Chang ... [et al.] -- High-throughput virtual screening lead to discovery of non-peptidic inhibitors of West Nile virus NS3 protease / Danzhi Huang
Control code
OCM1bookssj0000609373
Dimensions
27 cm.
Dimensions
unknown
Extent
xvii, 628 pages
Isbn
9781617794650
Isbn Type
(e-ISBN)
Lccn
2011942922
Other physical details
illustrations (some color)
Specific material designation
remote
System control number
(WaSeSS)ssj0000609373
Label
Computational drug discovery and design, edited by Riccardo Baron, (electronic resource)
Publication
Bibliography note
Includes bibliographical references and index
Contents
A molecular dynamics ensemble-based approach for the mapping of druggable binding sites / Anthony Ivetac and J. Andrew McCammon -- Analysis of protein binding sites by computational solvent mapping / David R. Hall, Dima Kozakov, and Sandor Vajda -- Evolutionary trace for prediction and redesign of protein functional sites / Angela Wilkins ... [et al.] -- Information entropic functions for molecular descriptor profiling / Anne Mai Wassermann ... [et al.] -- Expanding the conformational selection paradigm in protein-ligand docking / Guray Kuzu ... [et al.] -- Flexibility analysis of biomacromolecules with application to computer-aided drug design / Simone Fulle and Holger Gohlke -- On the use of molecular dynamics receptor conformations for virtual screening / Sara E. Nichols, Riccardo Baron, and J. Andrew McCammon -- Virtual ligand screening against comparative protein structure models / Hao Fan, John J. Irwin, and Andrej Sali -- AMMOS software : method and application / Tania Pencheva ... [et al.] -- Rosetta ligand docking with flexible XML protocols / Gordon Lemmon and Jens Meiler -- Normal mode-based approaches in receptor ensemble docking / Claudio N. Cavasotto -- Application of conformational clustering in protein-ligand docking / Giovanni Bottegoni, Walter Rocchia, and Andrea Cavalli -- How to benchmark methods for structure-based virtual screening of large compound libraries / Andrew J. Christofferson and Niu Huang -- AGGRESCAN : method, application, and perspectives for drug design / Natalia S. de Groot ... [et al.] -- ATTRACT and PTOOLS : open source programs for protein-protein docking Sebastian Schneider ... [et al.] -- Prediction of interacting protein residues using sequence and structure data / Vedran Franke, Mile Šikić, and Kristian Vlahoviček -- MM-GB/SA rescoring of docking poses / Cristiano R.W. Guimarães -- A case study of scoring and rescoring in peptide docking / Zunnan Huang and Chung F. Wong -- The solvated interaction energy method for scoring binding affinities / Traian Sulea and Enrico O. Purisima -- Linear interaction energy : method and applications in drug design / Hugo Guitiérrez-de-Terán and Johan Åqvist -- Estimation of conformational entropy in protein-ligand interactions : a computational perspective / Anton A. Polyansky, Ruben Zubac, and Bojan Zagrovic -- Explicit treatment of water molecules in data-driven protein-protein docking : the solvated HADDOCKing approach / Panagiotis L. Kastritis, Aalt D.J. van Dijk, and Alexandre M.J.J. Bonvin -- Protein-water interactions in MD simulations : POPS/POPSCOMP solvent accessibility analysis, solvation forces and hydration sites / Arianna Fornili ... [et al.] -- Computing the thermodynamic contributions of interfacial water / Zheng Li and Themis Lazaridis -- Assignment of protonation states in proteins and ligands : combining pKa prediction with hydrogen bonding network optimization / Elmar Krieger ... [et al.] -- Best practices in free energy calculations for drug design / Michael R. Shirts -- Independent-trajectory thermodynamic integration : a practical guide to protein-drug binding free energy calculations using distributed computing / Morgan Lawrenz ... [et al.] -- Free energy calculations from one-step perturbations / Chris Oostenbrink -- Using metadynamics and path collective variables to study ligand binding and induced conformational transitions / Neva Bešker and Francesco L. Gervasio -- Accelerated molecular dynamics in computational drug design / Jeff Wereszczynski and J. Andrew McCammon -- Molecular dynamics applied in drug discovery : the case of HIV-1 protease / Yi Shang and Carlos Simmerling -- Decomposing the energetic impact of drug-resistant mutations : the example of HIV-1 protease-DRV binding / Yufeng Cai and Celia Schiffer -- Guide to virtual screening : application to the Akt phosphatase PHLPP / William Sinko ... [et al.] -- Molecular-level simulation of pandemic influenza glycoproteins / Rommie E. Amaro and Wilfred W. Li -- Homology modeling of cannabinoid receptors : discovery of cannabinoid analogues for therapeutic use / Chia-en A. Chang ... [et al.] -- High-throughput virtual screening lead to discovery of non-peptidic inhibitors of West Nile virus NS3 protease / Danzhi Huang
Control code
OCM1bookssj0000609373
Dimensions
27 cm.
Dimensions
unknown
Extent
xvii, 628 pages
Isbn
9781617794650
Isbn Type
(e-ISBN)
Lccn
2011942922
Other physical details
illustrations (some color)
Specific material designation
remote
System control number
(WaSeSS)ssj0000609373

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