- Table of Contents
- 1. Overview
- 1.1. What is MetaSite?
- 1.2. MetaSite features
- 1.3. What MetaSite is not?
- 1.4. Program citation.
- 1.5. Program organization
- 1.6. Limitations
- 1.7. User's support
- 2. Background
- 2.1. Introduction
- 2.2. Protein Treatment
- 2.3. 3D structure of substrates, and fingerprint generation
- 2.4. Substrate-CYP enzyme comparison: the Recognition component
- 2.5. The Reactivity component
- 2.6. Computation of the probability of site of metabolism
- 2.7. The reaction mechanism component
- 2.8. Consensus SoM prediction models
- 2.9. Relative retention times
- 2.10. Metabolite Generation
- 2.11. Mechanism-Based inhibition
- 2.12. References
- 3. Installation
- 4. Using the MetaSite GUI
- 4.1. Importing substrates
- 4.1.1. The Dataset View
- 4.1.2. Import directives
- 4.2. Site of Metabolism prediction
- 4.2.1. The SoM Classic View
- 4.2.2. The SoM Multiple View
- 4.3. Metabolites identification
- 4.3.1. Metabolites View
- 4.3.2. Metabolite ID Summary View
- 4.4. Mechanism Based Inhibition
- 4.4.1. The MBI View
- 4.5. Importing cytochromes
- 5. Command-line interface
- 5.1. Invocation
- 5.2. Command file reference
- 5.2.1. Settings statements
- 5.2.2. File statements
- 5.2.3. Import statements
- 5.2.4. Compute statements
- 5.2.5. Export statements
- 5.3. Examples
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