Chemoinformatics Concepts, Methods, and Tools for Drug Discovery
In the post-genomic era, the role informatics technologies plays in chemical and pharmaceutical research has become increasingly important in data management and lead-compound identification. In Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery, well-recognized pioneers and investiga...
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| Format: | eBook |
| Language: | English |
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Totowa, NJ
Humana Press
2004, 2004
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| Edition: | 1st ed. 2004 |
| Series: | Methods in Molecular Biology
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| Collection: | Springer Protocols Archive 1981-2004 - Collection details see MPG.ReNa |
Table of Contents:
- Molecular Similarity Measures
- Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data
- A Web-Based Chemoinformatics System for Drug Discovery
- Application of Chemoinformatics to High-Throughput Screening
- Strategies for the Identification and Generation of Informative Compound Sets
- Methods for Applying the Quantitative Structure-Activity Relationship Paradigm
- 3D-LogP
- Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area
- Cell-Based Partitioning
- Partitioning in Binary-Transformed Chemical Descriptor Spaces
- Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data
- Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods
- Designing Combinatorial Libraries Optimized on Multiple Objectives
- Approaches to Target Class Combinatorial Library Design
- Simulated Annealing
- Genetic Algorithms for Classification of Olfactory Stimulants
- How to Describe Chirality and Conformational Flexibility
- Novel Scoring Methods in Virtual Ligand Screening
- Prediction of Drug-Like Molecular Properties