Z702676
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Z702676
Sigma
Chemoinformatics: Concepts, Methods and Tools for Drug Discovery
| ISBN-10: | 1-58829261-4 |
| ISBN-13: | 978-1-58829261-2 |
Description
| General description | The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; and the generation of a novel class of molecular surface properties descriptors that can be readily calculated from 2D representations of molecular structures. |
Properties
| publication info | J. Bajorath, ed., Humana Press, 2004, 544 pp., hard cover |
Table Of Contents
| Table of Contents | 1. Molecular Similarity Measures 2. Evaluation of Molecular Similarity and Molecular Diveristy Methods Using Biological Activity Data 3. A Web Based Chemoinformatics System for Drug Discovery 4. Application of Chemoinformatics to High Throughput Screening: Practical Considerations 5. Strategies for the Identification and Generation of Informative Compound Sets 6. Methods for Applying the Quantitative Structure Activity Relationship Paradigm 7. 3D-LogP: An Alignment Free 3D Description of Local Lipophilicity for QSAR Studies 8. Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area 9. Cell Based Partitioning 10. Partitioning in Binary Transformed Chemical Descriptor Spaces 11. Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data 12. Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods 13. Designing Combinatorial Libraries Optimized on Multiple Objectives 14. Approaches to Target Class Combinatorial Library Design 15. Simulated Annealing: An Effective Stochastic Optimization Approach to Computational Library Design 16. Genetic Algorithms for Classification of Olfactory Stimulants 17. How to Describe Chirality and Conformational Flexibility 18. Novel Scoring Methods in Virtual Ligand Screening 19. Prediction of Drug-like Molecular Properties: Modeling Cytochrome P450 Interactions |
