Chemoinformatics : concepts, methods, and tools for drug discovery /
| Other Authors: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Totowa, N.J. :
Humana Press,
[2004]
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| Series: | Methods in molecular biology (Clifton, N.J.) ;
v. 275. |
| Subjects: |
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 : practical considerations
- Strategies for the identification and generation of informative compound sets
- Methods for applying the quantitative structure-activity relationship paradigm
- 3D-LogP : an alignment-freee 3D description of local lipophilicity for QSAR studies
- Derivation and applications of molecular descriptors based on approximate surface area
- Cell-based 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 : an effective stochastic optimization approach to computational library design
- 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 : modeling cytochrome P450 interactions