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Frontiers in computational chemistry. Volume 2

Author: Zaheer Ul-Haq; Jeffry D Madura
Publisher: Sharjah, United Arab Emirates : Bentham Science Publishers Ltd., 2015. ©2015
Series: Frontiers in Computational Chemistry, 2.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Frontiers in computational chemistry. Volume 2.
Sharjah, United Arab Emirates : Bentham Science Publishers Ltd., ©2015
iv, 431 pages
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Zaheer Ul-Haq; Jeffry D Madura
ISBN: 9781608059782 1608059782
OCLC Number: 906183680
Notes: "Bentham E-Books"--Cover.
Description: 1 online resource (440 pages).
Contents: Front Cover ; Frontiers in Computational Chemistry: Computer Applications for Drug Design and Biomolecular Systems: Volume 2 ; Copyright ; Contents ; Preface ; List of Contributors; Chapter 1: The Use of Dedicated Processors to Accelerate the Identification of Novel Antibacterial Peptides ; Introduction; Antibacterial peptides; Algorithms used to predict antibacterial peptides; Dedicated processors used to predict antibacterial peptides; Prospective analysis; Acknowledgements; Conflict of interest; References. Chapter 2: Computational Chemistry for Photosensitizer Design and Investigation of DNA Damage Introduction; Relationship between the DNA-damaging abilities of photosensitizers and their homo energies ; Computational evaluation of chemopreventive action on photosensitized DNA damage ; Computational invesitigation of fluorescence probe for reactive oxygen detection ; Computational study of the photochemical property of berberine and palmatine; Molecular design of porphyrin photosensitizers for control of singlet oxygen generation through interaction with DNA. Structure calculation of phosphorus(V) porphyrin derivatives Concluding remarks; Acknowledgements; Conflict of interest; Disclosure; References; Chapter 3: How to Judge Predictive Quality of Classification and Regression Based QSAR Models? ; Introduction; Importance of validation of a QSAR model ; Validation metrics for regression based QSAR models ; Measurements of quality of QSAR models ; Internal validation; External validation; Additional functions for model predictive ability RMSEP ; Assessment of chance correlation: Y-randomization. Validation metrics for classification based QSAR models Applicability domain (AD) ; Conclusion; Acknowledgements; Conflict of interest; Disclosure; Abbreviations; References; Chapter 4: Density Functional Studies of Bis-alkylating Nitrogen Mustards ; Introduction to nitrogen mustards; Introduction to DFT and DFRT ; Computational studies on nitrogen mustards; Some applications of DFT and DFRT on nitrogen mustards ; Concluding remark; Acknowledgements; Conflict of interest; References; Further readings; Chapter 5: From Conventional Prodrugs to Prodrugs Designed by Molecular Orbital Methods. IntroductionProdrug overview; Intramolecular processes used for the design of potential prodrugs; Enzyme models used in the prodrug design; Computational methods background; Calculation methods used for exploring the enzyme models mechanisms and for prodrugs design; Bruice's enzyme model based on ring-closing of dicarboxylic semi-esters ; Computationalyy designed prodrugs based on bruice's enzyme model the antimalarial agent atovaquone (ATQ) ; Bitterless paracetamol prodrugs based on bruice's enzyme model.
Series Title: Frontiers in Computational Chemistry, 2.
Responsibility: editors, Zaheer Ul-Haq & Jeffry D. Madura.

Abstract:

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The Second volume of this series features nine different articles covering topics such as antibacterial drug discovery, high th.

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