000			05510cam a2200529Mi 4500
001			ocn906183680
003			OCoLC
005			20190328114810.0
006			m o d
007			cr cn|||||||||
008			150321t20152015ts ob 001 0 eng d
040			_aE7B _beng _erda _epn _cE7B _dOCLCO _dEBLCP _dN$T _dDEBSZ _dIDEBK _dYDXCP _dCDX _dOPELS _dOCLCF _dOCLCQ _dU3W _dD6H
019			_a923572659 _a928191403 _a936874863
020			_a9781608059782 _q(electronic bk.)
020			_a1608059782 _q(electronic bk.)
020			_z9781608059799
035			_a(OCoLC)906183680 _z(OCoLC)923572659 _z(OCoLC)928191403 _z(OCoLC)936874863
050		4	_aQD39.3.M3 _b.F766 2015eb
072		7	_aSCI _x013000 _2bisacsh
082	0	4	_a540.151 _223
245	0	0	_aFrontiers in computational chemistry : Vol. 2 / _h[electronic resource] _ceditors, Zaheer Ul-Haq & Jeffry D. Madura.
264		1	_aSharjah, United Arab Emirates : _bBentham Science Publishers Ltd., _c2015.
264		4	_c�2015
300			_a1 online resource (440 pages).
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
490	1		_aFrontiers in Computational Chemistry, 2
500			_a"Bentham E-Books"--Cover.
504			_aIncludes bibliographical references at the end of each chapters and index.
588	0		_aOnline resource; title from PDF title page (ebrary, viewed March 21, 2015).
520			_aFrontiers 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		_aFront 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		_aChapter 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		_aStructure 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		_aValidation 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		_aIntroductionProdrug 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	_aChemistry _xMathematics.
650		7	_aSCIENCE _xChemistry _xGeneral. _2bisacsh
650		7	_aChemistry _xMathematics. _2fast _0(OCoLC)fst00853398
655		4	_aElectronic books.
700	1		_aUl-Haq, Zaheer, _eeditor.
700	1		_aMadura, Jeffry D., _eeditor.
776	0	8	_iPrint version: _tFrontiers in computational chemistry. Volume 2. _dSharjah, United Arab Emirates : Bentham Science Publishers Ltd., �2015 _hiv, 431 pages _kFrontiers in Computational Chemistry ; Volume 2 _x2352-9458 _z9781608059799
830		0	_aFrontiers in Computational Chemistry, 2.
856	4	0	_3ScienceDirect _uhttp://www.sciencedirect.com/science/book/9781608059799
999			_c247067 _d247067