Frontiers in computational chemistry : Vol. 2 / (Record no. 247067)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 05510cam a2200529Mi 4500 |
| 001 - CONTROL NUMBER | |
| control field | ocn906183680 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | OCoLC |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20190328114810.0 |
| 006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS | |
| fixed length control field | m o d |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
| fixed length control field | cr cn||||||||| |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 150321t20152015ts ob 001 0 eng d |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | E7B |
| Language of cataloging | eng |
| Description conventions | rda |
| -- | pn |
| Transcribing agency | E7B |
| Modifying agency | OCLCO |
| -- | EBLCP |
| -- | N$T |
| -- | DEBSZ |
| -- | IDEBK |
| -- | YDXCP |
| -- | CDX |
| -- | OPELS |
| -- | OCLCF |
| -- | OCLCQ |
| -- | U3W |
| -- | D6H |
| 019 ## - | |
| -- | 923572659 |
| -- | 928191403 |
| -- | 936874863 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781608059782 |
| Qualifying information | (electronic bk.) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 1608059782 |
| Qualifying information | (electronic bk.) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| Canceled/invalid ISBN | 9781608059799 |
| 035 ## - SYSTEM CONTROL NUMBER | |
| System control number | (OCoLC)906183680 |
| Canceled/invalid control number | (OCoLC)923572659 |
| -- | (OCoLC)928191403 |
| -- | (OCoLC)936874863 |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER | |
| Classification number | QD39.3.M3 |
| Item number | .F766 2015eb |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | SCI |
| Subject category code subdivision | 013000 |
| Source | bisacsh |
| 082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 540.151 |
| Edition number | 23 |
| 245 00 - TITLE STATEMENT | |
| Title | Frontiers in computational chemistry : Vol. 2 / |
| Medium | [electronic resource] |
| Statement of responsibility, etc. | editors, Zaheer Ul-Haq & Jeffry D. Madura. |
| 264 #1 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE | |
| Place of production, publication, distribution, manufacture | Sharjah, United Arab Emirates : |
| Name of producer, publisher, distributor, manufacturer | Bentham Science Publishers Ltd., |
| Date of production, publication, distribution, manufacture, or copyright notice | 2015. |
| 264 #4 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE | |
| Date of production, publication, distribution, manufacture, or copyright notice | �2015 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 1 online resource (440 pages). |
| 336 ## - CONTENT TYPE | |
| Content type term | text |
| Content type code | txt |
| Source | rdacontent |
| 337 ## - MEDIA TYPE | |
| Media type term | computer |
| Media type code | c |
| Source | rdamedia |
| 338 ## - CARRIER TYPE | |
| Carrier type term | online resource |
| Carrier type code | cr |
| Source | rdacarrier |
| 490 1# - SERIES STATEMENT | |
| Series statement | Frontiers in Computational Chemistry, 2 |
| 500 ## - GENERAL NOTE | |
| General note | "Bentham E-Books"--Cover. |
| 504 ## - BIBLIOGRAPHY, ETC. NOTE | |
| Bibliography, etc | Includes bibliographical references at the end of each chapters and index. |
| 588 0# - SOURCE OF DESCRIPTION NOTE | |
| Source of description note | Online resource; title from PDF title page (ebrary, viewed March 21, 2015). |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | 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. |
| 505 0# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 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. |
| 505 8# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 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. |
| 505 8# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 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. |
| 505 8# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 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. |
| 505 8# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 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. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry |
| General subdivision | Mathematics. |
| 650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | SCIENCE |
| General subdivision | Chemistry |
| -- | General. |
| Source of heading or term | bisacsh |
| 650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry |
| General subdivision | Mathematics. |
| Source of heading or term | fast |
| Authority record control number | (OCoLC)fst00853398 |
| 655 #4 - INDEX TERM--GENRE/FORM | |
| Genre/form data or focus term | Electronic books. |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Ul-Haq, Zaheer, |
| Relator term | editor. |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Madura, Jeffry D., |
| Relator term | editor. |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
| Relationship information | Print version: |
| Title | Frontiers in computational chemistry. Volume 2. |
| Place, publisher, and date of publication | Sharjah, United Arab Emirates : Bentham Science Publishers Ltd., �2015 |
| Physical description | iv, 431 pages |
| Series data for related item | Frontiers in Computational Chemistry ; Volume 2 |
| International Standard Serial Number | 2352-9458 |
| International Standard Book Number | 9781608059799 |
| 830 #0 - SERIES ADDED ENTRY--UNIFORM TITLE | |
| Uniform title | Frontiers in Computational Chemistry, 2. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Materials specified | ScienceDirect |
| Uniform Resource Identifier | http://www.sciencedirect.com/science/book/9781608059799 |
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