Virtual screening for bioactive molecules [[electronic resource] /] / edited by Hans-Joachim Böhm and Gisbert Schneider

• Record Nr.: UNINA9910830716403321
• Pubbl/distr/stampa: Weinheim ; ; New York, : Wiley-VCH, c2000
• ISBN: 1-282-01035-2; 9786612010354; 3-527-61308-0; 3-527-61309-9
• Descrizione fisica: 1 online resource (327 p.)
• Collana: Methods and principles in medicinal chemistry ; ; 10
• Altri autori (Persone): BöhmHans-Joachim; SchneiderGisbert <1965->
• Disciplina: 615; 615.19; 615.1900285; 615/.19
• Soggetti: Drugs - Design - Computer simulation; Drugs - Testing - Computer simulation
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Virtual Screening for Bioactive Molecules; Preface; A Personal Foreword; Contents; List of Contributors; Prologue; 1 High-Throughput Screening and Virtual Screening: Entry Points to Drug Discovery; 1.1 Introduction; 1.2 Miniaturization and Detection Strategies; 1.2.1 Screening Plate Format and Fluidics; 1.2.2 Detection Strategies; 1.2.3 Cell-Based Reporter Gene Assays; 1.2.4 Fluorescence Correlation Spectroscopy .; 1.2.5 Microchip Fabrication; 1.2.6 Remarks and Summary; 1.3 Compound Libraries; 1.4 Multi-Dimensional Optimization: Qualifying HTS Lead Candidates; 1.5 Conclusions; References; 2 Library Filtering Systems and Prediction of Drug-Like Properties2.1 Introduction; 2.2 Simple Counting Methods to Predict Drug-Likeness; 2.3 Functional Group Filters; 2.4 "Chemistry Space" Methods; 2.5 Examination of Building Blocks in Known Drugs; 2.6 Other Methods; 2.7 Conclusions and Future Directions; References; 3 Prediction of Physicochemical Properties; 3.1 Introduction; 3.2 Prediction of ; Lipophilicity; 3.2.1 Fragment-Based Methods; 3.2.2 Methods Based on Molecular Properties; 3.2.3 Predictive Ability of Existing Techniques; 3.2.4 Other Solvent Systems; 3.2.5 Effect of Ionization; 3.3 Prediction of Solubility3.3.1 Fragmental Approaches; 3.3.2 Property-Based Methods; 3.3.3 Conclusions; 3.4 Prediction of pKa; 3.4.1 Fragment-Based Methods; 3.4.2 Methods Based on Molecular Properties; 3.4.3 Conclusions; 3.5 Prediction of Protein Binding; 3.6 Conclusions; References; 4 Descriptor-Based Similarity Measures for Screening Chemical Databases; 4.1 Introduction; 4.2 Fragment-Based Similarity Searching; 4.3 Association and Distance Coefficients for Similarity Searching; 4.4 Structural Representations for Similarity Searching; 4.4.1 Descriptor Selection; 4.4.2 Descriptor Encoding; 4.5 ConclusionsReferences; 5 Modelling Structure-Activity Relationships; 5.1 Introduction; 5.2 Hansch Analysis; 5.3 3-D QSAR; 5.4 Alignment-Free 3-D Descriptors; 5.5 Topological Descriptors; 5.6 Pharmacophores and Pharmacophoric Keys; 5.7 Conclusions; 5.8 Appendix - Statistical Techniques in QSAR and Pattern Recognition; 5.8.1 Data Reduction and Display; 5.8.1.1 Principal Component Analysis; 5.8.1.2 Non-Linear Mapping; 5.8.1.3 Neural Networks; 5.8.2 Regression Techniques; 5.8.2.1 Multiple Linear Regression; 5.8.2.2 Principal Component Regression and Partial Least Squares; 5.8.3 Classification Techniques5.8.3.1 Linear Discriminant Analysis; 5.8.3.2 Soft Independent Modelling of Class Analogy; 5.8.3.3 Recursive Partitioning; References; 6 Database Profiling by Neural Networks; 6.1 "Drug-Likeness": A General Compound Property?; 6.2 Methods and Programs; 6.2.1 Databases; 6.2.2 Descriptors; 6.2.3 Classification Tools; 6.2.4 Complete Algorithm; 6.3 Applications; 6.3.1 Drug-Likeness and a Recipe for a Computational Filter; 6.3.2 Crop Protection Compounds; 6.3.3 Virtual High-Throughput Screens; 6.3.4 Optimization of Combinatorial Libraries; 6.4 Conclusions; References; 7 Pharmacophore Pattern Application in Virtual Screening. Library Design and QSAR
• Sommario/riassunto: Recent progress in high-throughput screening, combinatorial chemistry and molecular biology has radically changed the approach to drug discovery in the pharmaceutical industry. New challenges in synthesis result in new analytical methods. At present, typically 100,000 to one million molecules have to be tested within a short period and, therefore, highly effective screening methods are necessary for today's researchers - preparing and characterizing one compound after another belongs to the past. Intelligent, computer-based search agents are needed and ""virtual screening"" provides solutions

The Strategies of Australia’s Universities : Revise & Resubmit / / by Timothy Devinney, Grahame Dowling

• Record Nr.: UNINA9910409669803321
• Autore: Devinney Timothy
• Pubbl/distr/stampa: Singapore : , : Springer Nature Singapore : , : Imprint : Palgrave Macmillan, , 2020
• ISBN: 9789811533976; 9811533970
• Edizione: [1st ed. 2020.]
• Descrizione fisica: 1 online resource (238 pages) : illustrations
• Disciplina: 170.835
• Soggetti: Education - Economic aspects; Economic development; Finance, Public; Social choice; Welfare economics; Executives - Training of; Strategic planning; Leadership; Education Economics; Economic Development, Innovation and Growth; Public Economics; Social Choice and Welfare; Management Education; Business Strategy and Leadership
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Includes index.
• Nota di contenuto: Chapter 1. The University Strategy Narrative -- Chapter 2. University Governance -- Chapter 3. What is Strategy? -- Chapter 4 Strategic Frameworks -- Chapter 5. Environment, Competition, Resources & Capabilities -- Chapter 6. Mission, Vision & Values -- Chapter 7. Objectives -- Chapter 8. Arenas, Vehicles, Differentiators, Staging & Economic Logic -- Chapter 9. Strategy -- Chapter 10. Organizational Structure -- Chapter 11. A New University -- Chapter 12. Some Final ; Thoughts.
• Sommario/riassunto: Over the last few decades universities in Australia and overseas have been criticized for not meeting the needs and expectations of the societies in which they operate. At the heart of this problem is their strategy. This book reviews the organizational-level strategies of some of Australia’s prominent universities. It is based on their public documents that boldly report how they see their role in society and how they intend to navigate the future. These strategic statements are written to proclaim relevance, showcase achievements, attract students, and help to gain the support of the communities in which they operate. Using a strategy framework taught in their business schools, this book suggests that most such statements are deficient. Grand aspirations substitute for realistic operations and outcomes. The analysis also suggests that many of Australia’s universities are poorly governed and have become too complex and bureaucratic. A greater focus on their core responsibilities would help alleviate their current funding predicament. .