000			05865cam a2200553Ia 4500
001			ocn904792515
003			OCoLC
005			20190328114810.0
006			m o d
007			cr |n|||||||||
008			150313s2015 ne a ob 001 0 eng d
040			_aIDEBK _beng _epn _cIDEBK _dN$T _dEBLCP _dOPELS _dBTCTA _dYDXCP _dOCLCQ _dCDX _dOCLCF _dABH _dDEBSZ _dOCLCQ _dFEM _dIDB _dLVT _dOCLCQ _dSAV _dMERUC _dKIJ _dU3W _dD6H _dNAM _dOCLCO _dMERER _dOCLCO _dOCLCQ _dWYU _dOCLCO _dOCLCQ _dOCLCA
019			_a968100088 _a969054602 _a1066458973
020			_a1336100990 _q(electronic bk.)
020			_a9781336100992 _q(electronic bk.)
020			_a9780128016336 _q(electronic bk.)
020			_a0128016337 _q(electronic bk.)
020			_z9780128015056
020			_z0128015055
035			_a(OCoLC)904792515 _z(OCoLC)968100088 _z(OCoLC)969054602 _z(OCoLC)1066458973
050		4	_aRM301.42
060		4	_aQV 37
072		7	_aMED _x071000 _2bisacsh
082	0	4	_a615.19 _223
100	1		_aRoy, Kunal, _d1971- _eauthor.
245	1	0	_aUnderstanding the basics of QSAR for applications in pharmaceutical sciences and risk assessment / _h[electronic resource] _cKunal Roy, Supratik Kar, Rudra Narayan Das.
260			_aAmsterdam ; _aBoston : _bAcademic Press, an imprint of Elsevier, _c2015
264		4	_c�2015
300			_a1 online resource : _billustrations
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _2rda
588	0		_aOnline resource; title from PDF title page (Ebsco, viewed March 18, 2015).
504			_aIncludes bibliographical references and index.
520			_aUnderstanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods.
505	0		_aMachine generated contents note: 1. Background of QSAR and Historical Developments -- 1.1. Introduction -- 1.2. Physicochemical Aspects of Biological Activity of Drugs and Chemicals -- 1.3. Structure -- Activity Relationship -- 1.4. Historical Development of QSARs: a Journey of Knowledge Enrichment -- 1.5. Applications of QSAR -- 1.6. Regulatory Perspectives of QSAR -- 1.7. Overview and Conclusion -- References -- 2. Chemical Information and Descriptors -- 2.1. Introduction -- 2.2. Concept of Descriptors -- 2.3. Type of Descriptors -- 2.4. Descriptors Commonly Used in QSAR Studies -- 2.5. Overview and Conclusion -- References -- 3. Classical QSAR -- 3.1. Introduction -- 3.2. The Free -- Wilson Model -- 3.3. The Fujita -- Ban Model -- 3.4. The LFER Model -- 3.5. Kubinyi's Bilinear Model -- 3.6. The Mixed Approach -- 3.7. Overview and Conclusions -- References -- 4. Topological QSAR -- 4.1. Introduction -- 4.2. Topology: A Method of Chemical Structure Representation -- 4.3. Graphs and Matrices: Platforms for the Topological Paradigm -- 4.4. Topological Indices -- 4.5. Conclusion and Possibilities -- References -- 5.Computational Chemistry -- 5.1. Introduction -- 5.2.Computer Use in Chemistry -- 5.3. Conformational Analysis and Energy Minimization -- 5.4. Molecular Mechanics -- 5.5. Molecular Dynamics -- 5.6. Quantum Mechanics -- 5.7. Overview and Conclusion -- References -- 6. Selected Statistical Methods in QSAR -- 6.1. Introduction -- 6.2. Regression-Based Approaches -- 6.3. Classification-Based QSAR -- 6.4. Machine Learning Techniques -- 6.5. Conclusion -- References -- 7. Validation of QSAR Models -- 7.1. Introduction -- 7.2. Different Validation Methods -- 7.3.A Practical Example of the Calculation of Common Validation Metrics and the AD -- 7.4. QSAR model reporting format -- 7.5. Overview and Conclusion -- References -- 8. Introduction to 3D-QSAR -- 8.1. Introduction -- 8.2.Comparative Molecular Field Analysis -- 8.3.Comparative Molecular Similarity Indices Analysis -- 8.4. Molecular Shape Analysis -- 8.5. Receptor Surface Analysis -- 8.6. Other Approaches -- 8.7. Overview and Conclusions -- References -- 9. Newer QSAR Techniques -- 9.1. Introduction -- 9.2. HQSAR -- 9.3.G-QSAR -- 9.4. Other Approaches -- 9.5. Overview and Conclusions -- References -- 10. Other Related Techniques -- 10.1. Introduction -- 10.2. Pharmacophore -- 10.3. Structure-Based Design -- Docking -- 10.4.Combination of Structure- and Ligand-Based Design Tools -- 10.5. In sillco Screening of Chemical Libraries: VS -- 10.6. Overview and Conclusions -- References -- 11. SAR and QSAR in Drug Discovery and Chemical Design -- Some Examples -- 11.1. Introduction -- 11.2. Successful Applications of QSAR and Other In Sillco Methods: Representative Examples -- 11.3. Conclusion -- References -- 12. Future Avenues -- 12.1. Introduction -- 12.2. Application Areas -- 12.3. Conclusion -- References.
650		0	_aQSAR (Biochemistry)
650		0	_aPharmacology.
650		7	_aMEDICAL _xPharmacology. _2bisacsh
650		7	_aPharmacology. _2fast _0(OCoLC)fst01060259
650		7	_aQSAR (Biochemistry) _2fast _0(OCoLC)fst01084801
650		2	_aPharmacological Phenomena. _0(DNLM)D000069437
655		4	_aElectronic books.
655		0	_aElectronic book.
700	1		_aKar, Supratik, _eauthor.
700	1		_aDas, Rudra Narayan, _eauthor.
856	4	0	_3ScienceDirect _uhttp://www.sciencedirect.com/science/book/9780128015056
999			_c247056 _d247056