Combinatorial Library Design and Evaluation
CRC Press (Verlag)
978-0-367-39722-7 (ISBN)
Ghose, Arup; Viswanadhan, Vellerkad
Introduction - library design concepts and implementation strategies. Part 1 Design principles: fundamentals of pharmacophore modelling for combinatorial chemistry; quantitative structure-activity relationships (QSAR) - versatile tool in drug design; quantitative structure-activity relationships (QSAR) - a review of 3D QSAR; binding energy landscapes of ligand-protein complexes and molecular docking - principles, methods and validation experiments; fast continuum electrostatics methods for structure-based ligand design; quo vadis, scoring functions? toward an integrated pharmacokinetic and binding affinity prediction framework. Part 2 Current methods and software tools: knowledge-based approaches for the design of small molecule libraries for drug discovery; drug-likeness profiles of chemical libraries; tools for designing diverse, drug-like, cost-effective combinatorial libraries; relative and asbolute diversity analysis of combinatorial libraries; rational combinatorial library design and database mining using inverse QSAR approach; dissimilarity-based compound selection for library design; pharmacore-based approaches to combinatorial library design; high throughput conformational sampling and fuzzy similarity metrics - a novel approach to similarity searching and focused combinatorial library design and its role in the drug discovery laboratory. Part 3 Applications: applications of cell-based diversity methods to combinatorial library design; structure based combinatorial library design and screening - applications of the multiple copy simultaneous search method; genetic algorithm-directed lead generation; enhancement of the drug discovery process by integration of structure-based drug design and combinatorial synthesis; design of structrural combinatorial libraries that mimic biological motifs.
| Erscheinungsdatum | 01.10.2019 |
|---|---|
| Verlagsort | London |
| Sprache | englisch |
| Maße | 156 x 234 mm |
| Gewicht | 1016 g |
| Themenwelt | Medizin / Pharmazie ► Medizinische Fachgebiete ► Pharmakologie / Pharmakotherapie |
| Naturwissenschaften ► Biologie | |
| Technik | |
| ISBN-10 | 0-367-39722-6 / 0367397226 |
| ISBN-13 | 978-0-367-39722-7 / 9780367397227 |
| Zustand | Neuware |
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