De novo molecular design. ([2014])

• Record Type: Book
• Further Information: Note: Edited by Gisbert Schneider.
• Other Names: Schneider, Gisbert, 1965-
• Contents: De novo Molecular Design; Title Page; Copyright; Contents; List of Contributors; Foreword; Preface; Chapter 1 De Novo Design: From Models to Molecules; 1.1 Molecular Representation; 1.2 The Molecular Design Cycle; 1.3 Receptor-Ligand Interaction; 1.4 Modeling Fitness Landscapes; 1.4.1 Na ̈ive Bayes Classifier; 1.4.2 Artificial Neural Network; 1.4.3 Support Vector Machine; 1.4.4 Gaussian Process; 1.5 Strategies for Compound Construction; 1.6 Strategies for Compound Scoring; 1.6.1 Receptor-Based Scoring; 1.6.2 Ligand-Based Scoring; 1.7 Flashback Forward: A Brief History of De Novo Drug Design. 1.8 ConclusionsAcknowledgments; References; Chapter 2 Coping with Complexity in Molecular Design; 2.1 Introduction; 2.2 A Simple Model of Molecular Interactions; 2.3 Enhancements to the Simple Complexity Model; 2.4 Enumerating and Sampling the Complexity of Chemical Space; 2.5 Validation of the Complexity Model; 2.6 Reductionism and Drug Design; 2.7 Complexity and Information Content as a Factor in De Novo Design; 2.8 Complexity of Thermodynamic Entropy and Drug Design; 2.9 Complex Systems, Emergent Behavior, and Molecular Design; Acknowledgments; References; Chapter 3 The Human Pocketome. 3.1 Predicted Pockets3.2 Compilation of the Validated Human Pocketome; 3.3 Diversity and Redundancy of the Human Pocketome; 3.4 Compound Activity Prediction by Ligand-Pocket Docking and Scoring; 3.4.1 Optimizing Pocket Sets for Reliable Docking and Scoring Results; 3.4.2 Difficult Cases: Unusually Large and Multifunctional Pockets; 3.5 Pocketome-Derived 3D Chemical Fields as Activity Prediction Models; 3.6 Clustering the Ligands by Function and Subpockets; 3.7 Conclusions; Acknowledgments; References; Chapter 4 Structure-Based De Novo Drug Design; 4.1 Introduction. 4.2 Current Progress in SBDND Methodologies4.2.1 Identification of Binding Site; 4.2.2 Design of Molecules; 4.2.2.1 Atom-Based versus Fragment-Based Methods; 4.2.2.2 Pharmacophore-Based Methods; 4.2.3 Searching the Chemical Space; 4.2.3.1 Monte Carlo-Based Methods; 4.2.3.2 Evolutionary Algorithms; 4.2.4 Scoring Methods; 4.2.4.1 Force-Field-Based Scoring Functions; 4.2.4.2 Empirical Scoring Functions; 4.2.4.3 Knowledge-Based Scoring Functions; 4.2.4.4 Consensus Scoring; 4.2.5 Synthetic Accessibility; 4.3 Recent Applications of Structure-Based De Novo Design; 4.4 Perspectives and Conclusion. AcknowledgmentReferences; Chapter 5 De Novo Design by Fragment Growing and Docking; 5.1 Introduction; 5.2 Case Study I: High-Throughput Screening with Dr Feils; 5.2.1 Target Identification; 5.2.2 Small-Molecule Library Design; 5.2.2.1 Computer Docking; 5.2.2.2 Pharmacophore Searching; 5.2.3 High-Throughput Screening; 5.2.4 Optimization; 5.3 Case Study II: Fragment-Based Drug Design with Dr Goode; 5.3.1 Library Generation; 5.3.1.1 Computational Techniques for Library Refinement; 5.3.2 Detection Methods; 5.3.2.1 Functional/High-Concentration Screening.
• Publisher Details: Weinheim, Germany : Wiley-VCH
• Publication Date: 2014
• Extent: 1 online resource (xxiv, 553 pages)
• Subjects: 639.485; Drugs -- Design; Computer-aided design; Molecular structure -- Computer simulation; Drug Design; Molecular Structure; Computer-aided design; Drugs -- Design; Molecular structure -- Computer simulation; Electronic books
• Languages: English
• ISBNs: 9783527677016; 3527677011; 1299988431; 9781299988439; 9783527677009; 3527677003; 3527677038; 9783527677030; 9783527677023
• Related ISBNs: 352767702X; 9783527334612; 3527334610; 9783527677030; 9783527677023
• Notes: Note: Includes bibliographical references at the end of each chapters and index.; Note: Online resource; title from PDF title page (Wiley, viewed on October 31, 2013).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.