Pubbl/distr/stampa	Weinheim : , : Wiley-VCH GmbH & Co. KGaA, , [2003]
Descrizione fisica	1 online resource (682 p.)
Disciplina	542.85
Soggetto topico	Cheminformatics Structure-activity relationships (Biochemistry) Chemical reactions
ISBN	1-280-55862-8 9786610558629 3-527-60650-5 3-527-60164-3
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Chemoinformatics; Foreword; Contents; Preface; Addresses of the Authors; 1 Introduction; 1.1 The Domain of Chemistry; 1.2 A Chemist's Fundamental Questions; 1.3 The Scope of Chemoinformatics; 1.4 Learning in Chemoinformatics; 1.5 Major Tasks; 1.5.1 Representation of the Objects; 1.5.2 Data; 1.5.3 Learning; 1.6 History of Chemoinformatics; 1.6.1 Structure Databases; 1.6.2 Quantitative Structure-Activity Relationships; 1.6.3 Molecular Modeling; 1.6.4 Structure Elucidation; 1.6.5 Chemical Reactions and Synthesis Design; 1.7 The Scope of this Book; 1.8 Teaching Chemoinformatics 2 Representation of Chemical Compounds2.1 Introduction; 2.2 Chemical Nomenclature; 2.2.1 Development of Chemical Nomenclature; 2.2.2 Representation of Chemical Elements; 2.2.2.1 Characterization of Elements; 2.2.3 Representation of the Empirical Formulas of (Inorganic) Compounds; 2.2.3.1 Present-Day Representation; 2.2.4 Representation of the Empirical Formulas of Organic Compounds; 2.2.4.1 Present-Day Representation; 2.2.5 Systematic Nomenclature of Inorganic and Organic Compounds; 2.3 Line Notations; 2.3.1 Wiswesser Line Notation; 2.3.1.1 Applications; 2.3.2 ROSDAL; 2.3.2.1 Applications 2.3.3 The SMILES Coding2.3.3.1 Applications; 2.3.4 Sybyl Line Notation; 2.3.4.1 Applications; 2.4 Coding the Constitution; 2.4.1 Graph Theory; 2.4.1.1 Basics of Graph Theory; 2.4.2 Matrix Representations; 2.4.2.1 Adjacency Matrix; 2.4.2.2 Distance Matrix; 2.4.2.3 Atom Connectivity Matrix; 2.4.2.4 Incidence Matrix; 2.4.2.5 Bond Matrix; 2.4.3 Connection Table; 2.4.4 Input and Output of Chemical Structures; 2.4.5 Standard Structure Exchange Formats; 2.4.6 Tutorial: Molfiles and SDfiles; 2.4.6.1 Structure of a Molfile; 2.4.6.2 Structure of an SDfile; 2.4.6.3 Libraries and Toolkits 2.5 Processing Constitutional Information2.5.1 Ring Perception; 2.5.1.1 Minimum Number of Cycles; 2.5.1.2 All Cycles; 2.5.1.3 Smallest Fundamental Basis; 2.5.2 Unambiguous and Unique Representations; 2.5.2.1 Structure Isomers and Isomorphism; 2.5.2.2 Canonicalization; 2.5.3 The Morgan Algorithm; 2.5.3.1 Tutorial: Morgan Algorithm; 2.6 Beyond a Connection Table; 2.6.1 Deficiencies in Representing Molecular Structures by a Connection Table; 2.6.2 Representation of Molecular Structures by Electron Systems; 2.6.2.1 General Concepts; 2.6.2.2 Simple Single and Double Bonds 2.6.2.3 Conjugation and Aromaticity2.6.2.4 Orthogonality of π-Systems; 2.6.2.5 Non-bonding Orbitals; 2.6.2.6 Charged Species and Radicals; 2.6.2.7 Ionized States; 2.6.2.8 Electron-Deficient Compounds; 2.6.2.9 Organometallic Compounds; 2.6.3 Generation of RAMSES from a VB Representation; 2.7 Special Notations of Chemical Structures; 2.7.1 Markush Structures; 2.7.2 Fragment Coding; 2.7.2.1 Applications; 2.7.3 Fingerprints; 2.7.3.1 ""Hashed Fingerprints""; 2.7.4 Hash Codes; 2.7.4.1 Applications; 2.8 Representation of Stereochemistry; 2.8.1 General Concepts 2.8.2 Representation of Configuration Isomers and Molecular Chirality
Record Nr.	UNINA-9910146237303321

Pubbl/distr/stampa	Hoboken, N.J. : , : Wiley, , 2011
Descrizione fisica	1 online resource (x, 456 pages) : illustrations
Disciplina	615/.19
Altri autori (Persone)	LinGuo-Qiang <1943-> YouQi-Dong ChengJie-Fei
Soggetto topico	Chiral drugs Drug development Structure-activity relationships (Biochemistry)
ISBN	1-283-23983-3 9786613239839 1-118-07563-3 1-118-07564-1 1-118-07562-5
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Machine generated contents note: Chapter 1. Overview of chirality and chiral drugs (Guo-Qiang Lin, Jiange Zhang and Jie-Fei Cheng). -- Chapter 2. Chiral drugs through asymmetric synthesis (Guo-Quiang Lin and Xing-Wen Sun). -- Chapter 3. Chiral drugs via biocatalytical approaches (Jianqiang Wang and Wenya Lu). -- Chapter 4. Chiral resolution (Qi-Dong You). -- Chapter 5. Fluorine-containing chiral drugs (Xiao-Long Qiu, Xuyi Yue and Feng-Ling Qing). -- Chapter 6. Industrial application of chiral technologies (Hui-Ying (Harry) Li, Rui Liu, Carl Behrens, and Chao-Ying Ni). -- Chapter 7. Computation modeling study on mechanism-of-action of chiral drugs (Deping Wang and Eric Gu). -- Chapter 8. Pharmacology of chiral drugs (Yongge Liu and Xiao-Hui Gu). -- Chapter 9. Pharmacokinetics of chiral drugs (Hanqing Dong, Xiaochuan Guo and Zengbiao Li). -- Chapter 10. Toxicology of chiral drugs (Guang Yang and Hai-Zhi Bu). -- Chapter 11. Representative chiral drugs (Jiangqin Sun, Dingguo Liu and Zhimin Wang).
Record Nr.	UNINA-9910139598603321

Pubbl/distr/stampa	[Amsterdam] : , : Elsevier B.V., , 2019-
Descrizione fisica	1 online resource : illustrations
Soggetto topico	Molecular dynamics Macromolecules Biomolecules Structure-activity relationships (Biochemistry) Molecular Biology
Soggetto genere / forma	Periodical Periodicals.
ISSN	2665-928X
Formato	Materiale a stampa
Livello bibliografico	Periodico
Lingua di pubblicazione	eng
Altri titoli varianti	CRSB Structural biology
Record Nr.	UNINA-9910384444103321

Autore	Schwedler Stefanie
Edizione	[1. Auflage.]
Pubbl/distr/stampa	Göttingen, [Germany] : , : Cuvillier Verlag, , 2010
Descrizione fisica	1 online resource (237 pages) : illustrations
Disciplina	543.08584
Soggetto topico	Fluorescence spectroscopy Structure-activity relationships (Biochemistry)
ISBN	3-7369-3264-2
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	ger
Record Nr.	UNINA-9910795093703321

Autore	Bhaskar DasGupta
Pubbl/distr/stampa	UNITED STATES, : Wiley-IEEE Press, , 2016
Descrizione fisica	1 online resource (263 p.)
Disciplina	572.4
Collana	IEEE Press Series on Biomedical Engineering
Soggetto topico	Structure-activity relationships (Biochemistry) Biomolecules - Analysis
ISBN	1-119-16227-0 1-119-16226-2
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	List of Figures xiii -- List of Tables xix -- Foreword xxi -- Acknowledgments xxiii -- 1 Geometric Models of Protein Structure and Function Prediction 1 -- 1.1 Introduction, 1 -- 1.2 Theory and Model, 2 -- 1.2.1 Idealized Ball Model, 2 -- 1.2.2 Surface Models of Proteins, 3 -- 1.2.3 Geometric Constructs, 4 -- 1.2.4 Topological Structures, 6 -- 1.2.5 Metric Measurements, 9 -- 1.3 Algorithm and Computation, 13 -- 1.4 Applications, 15 -- 1.4.1 Protein Packing, 15 -- 1.4.2 Predicting Protein Functions from Structures, 17 -- 1.5 Discussion and Summary, 20 -- References, 22 -- Exercises, 25 -- 2 Scoring Functions for Predicting Structure and Binding of Proteins 29 -- 2.1 Introduction, 29 -- 2.2 General Framework of Scoring Function and Potential Function, 31 -- 2.2.1 Protein Representation and Descriptors, 31 -- 2.2.2 Functional Form, 32 -- 2.2.3 Deriving Parameters of Potential Functions, 32 -- 2.3 Statistical Method, 32 -- 2.3.1 Background, 32 -- 2.3.2 Theoretical Model, 33 -- 2.3.3 Miyazawa -- Jernigan Contact Potential, 34 -- 2.3.4 Distance-Dependent Potential Function, 41 -- 2.3.5 Geometric Potential Functions, 45 -- 2.4 Optimization Method, 49 -- 2.4.1 Geometric Nature of Discrimination, 50 -- 2.4.2 Optimal Linear Potential Function, 52 -- 2.4.3 Optimal Nonlinear Potential Function, 53 -- 2.4.4 Deriving Optimal Nonlinear Scoring Function, 55 -- 2.4.5 Optimization Techniques, 55 -- 2.5 Applications, 55 -- 2.5.1 Protein Structure Prediction, 56 -- 2.5.2 Protein -- Protein Docking Prediction, 56 -- 2.5.3 Protein Design, 58 -- 2.5.4 Protein Stability and Binding Affinity, 59 -- 2.6 Discussion and Summary, 60 -- 2.6.1 Knowledge-Based Statistical Potential Functions, 60 -- 2.6.2 Relationship of Knowledge-Based Energy Functions and Further Development, 64 -- 2.6.3 Optimized Potential Function, 65 -- 2.6.4 Data Dependency of Knowledge-Based Potentials, 66 -- References, 67 -- Exercises, 75 -- 3 Sampling Techniques: Estimating Evolutionary Rates and Generating Molecular Structures 79. 3.1 Introduction, 79 -- 3.2 Principles of Monte Carlo Sampling, 81 -- 3.2.1 Estimation Through Sampling from Target Distribution, 81 -- 3.2.2 Rejection Sampling, 82 -- 3.3 Markov Chains and Metropolis Monte Carlo Sampling, 83 -- 3.3.1 Properties of Markov Chains, 83 -- 3.3.2 Markov Chain Monte Carlo Sampling, 85 -- 3.4 Sequential Monte Carlo Sampling, 87 -- 3.4.1 Importance Sampling, 87 -- 3.4.2 Sequential Importance Sampling, 87 -- 3.4.3 Resampling, 91 -- 3.5 Applications, 92 -- 3.5.1 Markov Chain Monte Carlo for Evolutionary Rate Estimation, 92 -- 3.5.2 Sequentail Chain Growth Monte Carlo for Estimating Conformational Entropy of RNA Loops, 95 -- 3.6 Discussion and Summary, 96 -- References, 97 -- Exercises, 99 -- 4 Stochastic Molecular Networks 103 -- 4.1 Introduction, 103 -- 4.2 Reaction System and Discrete Chemical Master Equation, 104 -- 4.3 Direct Solution of Chemical Master Equation, 106 -- 4.3.1 State Enumeration with Finite Buffer, 106 -- 4.3.2 Generalization and Multi-Buffer dCME Method, 108 -- 4.3.3 Calculation of Steady-State Probability Landscape, 108 -- 4.3.4 Calculation of Dynamically Evolving Probability Landscape, 108 -- 4.3.5 Methods for State Space Truncation for Simplification, 109 -- 4.4 Quantifying and Controlling Errors from State Space Truncation, 111 -- 4.5 Approximating Discrete Chemical Master Equation, 114 -- 4.5.1 Continuous Chemical Master Equation, 114 -- 4.5.2 Stochastic Differential Equation: Fokker -- Planck Approach, 114 -- 4.5.3 Stochastic Differential Equation: Langevin Approach, 116 -- 4.5.4 Other Approximations, 117 -- 4.6 Stochastic Simulation, 118 -- 4.6.1 Reaction Probability, 118 -- 4.6.2 Reaction Trajectory, 118 -- 4.6.3 Probability of Reaction Trajectory, 119 -- 4.6.4 Stochastic Simulation Algorithm, 119 -- 4.7 Applications, 121 -- 4.7.1 Probability Landscape of a Stochastic Toggle Switch, 121 -- 4.7.2 Epigenetic Decision Network of Cellular Fate in Phage Lambda, 123 -- 4.8 Discussions and Summary, 127 -- References, 128. Exercises, 131 -- 5 Cellular Interaction Networks 135 -- 5.1 Basic Definitions and Graph-Theoretic Notions, 136 -- 5.1.1 Topological Representation, 136 -- 5.1.2 Dynamical Representation, 138 -- 5.1.3 Topological Representation of Dynamical Models, 139 -- 5.2 Boolean Interaction Networks, 139 -- 5.3 Signal Transduction Networks, 141 -- 5.3.1 Synthesizing Signal Transduction Networks, 142 -- 5.3.2 Collecting Data for Network Synthesis, 146 -- 5.3.3 Transitive Reduction and Pseudo-node Collapse, 147 -- 5.3.4 Redundancy and Degeneracy of Networks, 153 -- 5.3.5 Random InteractionNetworks and Statistical Evaluations, 157 -- 5.4 Reverse Engineering of Biological Networks, 159 -- 5.4.1 Modular Response Analysis Approach, 160 -- 5.4.2 Parsimonious Combinatorial Approaches, 166 -- 5.4.3 Evaluation of Quality of the Reconstructed Network, 171 -- References, 173 -- Exercises, 178 -- 6 Dynamical Systems and Interaction Networks 183 -- 6.1 Some Basic Control-Theoretic Concepts, 185 -- 6.2 Discrete-Time Boolean Network Models, 186 -- 6.3 Artificial Neural Network Models, 188 -- 6.3.1 Computational Powers of ANNs, 189 -- 6.3.2 Reverse Engineering of ANNs, 190 -- 6.3.3 Applications of ANN Models in Studying Biological Networks, 192 -- 6.4 Piecewise Linear Models, 192 -- 6.4.1 Dynamics of PL Models, 194 -- 6.4.2 Biological Application of PL Models, 195 -- 6.5 Monotone Systems, 200 -- 6.5.1 Definition of Monotonicity, 201 -- 6.5.2 Combinatorial Characterizations and Measure of Monotonicity, 203 -- 6.5.3 Algorithmic Issues in Computing the Degree of Monotonicity ��, 207 -- References, 209 -- Exercises, 214 -- 7 Case Study of Biological Models 217 -- 7.1 Segment Polarity Network Models, 217 -- 7.1.1 Boolean Network Model, 218 -- 7.1.2 Signal Transduction Network Model, 218 -- 7.2 ABA-Induced Stomatal Closure Network, 219 -- 7.3 Epidermal Growth Factor Receptor Signaling Network, 220 -- 7.4 C. elegans Metabolic Network, 223 -- 7.5 Network for T-Cell Survival and Death in Large Granular Lymphocyte Leukemia, 223. References, 224 -- Exercises, 225 -- Glossary 227 -- Index 229.
Record Nr.	UNINA-9910137503603321