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019 _a794707301
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020 _a9783527645978
_q(electronic bk.)
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020 _a9783527329663
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035 _a(OCoLC)787843753
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037 _a10.1002/9783527645947
_bWiley InterScience
_nhttp://www3.interscience.wiley.com
050 4 _aQP551
_b.P69598 2012
072 7 _aMED
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082 0 4 _a615.19
_223
049 _aMAIN
245 0 0 _aProtein-ligand interactions /
_cedited by Holger Gohlke.
260 _aWeinheim :
_bWiley-VCH,
_c©2012.
300 _a1 online resource (xx, 339 pages) :
_billustrations.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _adata file
_2rda
380 _aBibliography
490 1 _aMethods and principles in medicinal chemistry ;
_vv. 53
504 _aIncludes bibliographical references and index.
520 _aInnovative and forward-looking, this volume focuses on recent achievements in this rapidly progressing field and looks at future potential for development. The first part provides a basic understanding of the factors governing protein-ligand interaction, followed by a comparison of the four key experimental methods (calorimetry, surface plasmon resonance, NMR and X-ray crystallography) used in generating interaction data. The second half of the book is devoted to in-silico methods of modeling and predicting molecular recognition and binding. Here, as elsewhere in the book, emphasis is placed on novel approaches and recent improvements to established methods. The final part looks at unresolved challenges, and the strategies to address them.
505 0 _aProtein-Ligand Interactions; Contents; List of Contributors; Preface; A Personal Foreword; Part I: Binding Thermodynamics; 1 Statistical Thermodynamics of Binding and Molecular Recognition Models; 1.1 Introductory Remarks; 1.2 The Binding Constant and Free Energy; 1.3 A Statistical Mechanical Treatment of Binding; 1.3.1 Binding in a Square Well Potential; 1.3.2 Binding in a Harmonic Potential; 1.4 Strategies for Calculating Binding Free Energies; 1.4.1 Direct Association Simulations; 1.4.2 The Quasi-Harmonic Approximation; 1.4.3 Estimation of Entropy Contributions to Binding.
505 8 _a1.4.4 The MoleculeMechanics Poisson-Boltzmann Surface AreaMethod1.4.5 Thermodynamic Work Methods; 1.4.6 Ligand Decoupling; 1.4.7 Linear Interaction Methods; 1.4.8 Salt Effects on Binding; 1.4.9 Statistical Potentials; 1.4.10 Empirical Potentials; References; 2 Some Practical Rules for the Thermodynamic Optimization of Drug Candidates; 2.1 Engineering Binding Contributions; 2.2 Eliminating Unfavorable Enthalpy; 2.3 Improving Binding Enthalpy; 2.4 Improving Binding Affinity; 2.5 Improving Selectivity; 2.6 Thermodynamic Optimization Plot; Acknowledgments; References.
505 8 _a3 Enthalpy-Entropy Compensation as Deduced from Measurements of Temperature Dependence3.1 Introduction; 3.2 The Current Status of Enthalpy-Entropy Compensation; 3.3 Measurement of the Entropy and Enthalpy of Activation; 3.4 An Example; 3.5 The Compensation Temperature; 3.6 Effect of High Correlation on Estimates of Entropy and Enthalpy; 3.7 Evolutionary Considerations; 3.8 Textbooks; References; Part II: Learning from Biophysical Experiments; 4 Interaction Kinetic Data Generated by Surface Plasmon Resonance Biosensors and the Use of Kinetic Rate Constants in Lead Generation and Optimization.
505 8 _a4.1 Background4.2 SPR Biosensor Technology; 4.2.1 Principles; 4.2.2 Sensitivity; 4.2.3 Kinetic Resolution; 4.2.4 Performance for Drug Discovery; 4.3 From Interaction Models to Kinetic Rate Constants and Affinity; 4.3.1 Determination of Interaction Kinetic Rate Constants; 4.3.2 Determination of Affinities; 4.3.3 Steady-State Analysis versus Analysis of Complete Sensorgrams; 4.4 Affinity versus Kinetic Rate Constants for Evaluation of Interactions; 4.5 From Models to Mechanisms; 4.5.1 Irreversible Interactions; 4.5.2 Induced Fit; 4.5.3 Conformational Selection.
505 8 _a4.5.4 Unified Model for Dynamic Targets4.5.5 Heterogeneous Systems/Parallel Reactions; 4.5.6 Mechanism-Based Inhibitors; 4.5.7 Multiple Binding Sites and Influence of Cofactors; 4.6 Structural Information; 4.7 The Use of Kinetic Rate Constants in Lead Generation and Optimization; 4.7.1 Structure-Kinetic Relationships; 4.7.2 Selectivity/Specificity and Resistance; 4.7.3 Chemodynamics; 4.7.4 Thermodynamics; 4.8 Designing Compounds with Optimal Properties; 4.8.1 Correlation between Kinetic and Thermodynamic Parameters and Pharmacological Efficacy; 4.8.2 Structural Modeling; 4.9 Conclusions.
588 0 _aPrint version record.
650 0 _aProteins.
650 0 _aLigands (Biochemistry)
650 0 _aLigand binding (Biochemistry)
650 0 _aDrugs
_xStructure-activity relationships.
650 7 _aMEDICAL
_xDrug Guides.
_2bisacsh
650 7 _aMEDICAL
_xNursing
_xPharmacology.
_2bisacsh
650 7 _aMEDICAL
_xPharmacology.
_2bisacsh
650 7 _aMEDICAL
_xPharmacy.
_2bisacsh
650 7 _aDrugs
_xStructure-activity relationships.
_2fast
_0(OCoLC)fst00898929
650 7 _aLigand binding (Biochemistry)
_2fast
_0(OCoLC)fst00998460
650 7 _aLigands (Biochemistry)
_2fast
_0(OCoLC)fst00998471
650 7 _aProteins.
_2fast
_0(OCoLC)fst01079711
655 4 _aElectronic books.
700 1 _aGohlke, Holger.
776 0 8 _iPrint version:
_tProtein-ligand interactions.
_dWeinheim : Wiley-VCH, ©2012
_z9783527645978
_w(OCoLC)787843753
830 0 _aMethods and principles in medicinal chemistry ;
_vv. 53.
856 4 0 _uhttp://onlinelibrary.wiley.com/book/10.1002/9783527645947
_zWiley Online Library
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