diversity_selection
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
diversity_selection [2012/07/02 20:32] – [Basic options] rkiss | diversity_selection [2012/07/03 17:42] – sanmark | ||
---|---|---|---|
Line 16: | Line 16: | ||
* **Similarity threshold**: | * **Similarity threshold**: | ||
- | * **Number | + | * **Max number |
- | If you do not limit the selection, the full collection will be returned ordered by diversity. This means that the top N molecules in the resulting collection will be the most diverse N molecules. The //maximum similarity// | + | If you do not limit the selection, the full collection will be returned ordered by diversity. This means that the top N molecules in the resulting collection will be the most diverse N molecules. The //maximum similarity// |
==== Advanced options ==== | ==== Advanced options ==== | ||
- | You can adjust the meaning | + | Under Advanced options, you can adjust the definition |
- | * **Molecular descriptor**: | + | You will be able to set different similarity metrics as the measure of similarity. Currently, only the Tanimoto coefficient (Jaccard index)((http:// |
- | ==== Default options ==== | + | We plan to introduce more descriptors and more similarity measure types in the future. |
- | The default | + | * **Molecular |
- | If you have no suggestions to use another setup, you can rely on our choices. After implementation and evaluation of new fingerprints and metrics, the default setup can be changed. This can be tracked at the end of this document, in the Changelog section. | + | ==== Default options ==== |
+ | The default descriptor used is the linear fingerprint implemented in OpenBabel ((Open Babel v2.3.90 http:// | ||
==== Algorithm ==== | ==== Algorithm ==== | ||
- | We use an optimized implementation of the stepwise elimination algorithm((R. J. Taylor, J. Chem. Inf. Comput. Sci., 1995, 35, 59 67.)), which can be described as follows: | + | We use an optimized implementation of the stepwise elimination algorithm((R. J. Taylor, J. Chem. Inf. Comput. Sci., 1995, 35, 59-67.)), which can be described as follows: |
- | - calculate | + | - Calculate |
- | - process | + | - Process |
- | - select | + | - Select |
- | - eliminate | + | - Eliminate |
- | - go to step I. if off-diagonal elements remained | + | - Go to step I. if off-diagonal elements remained |
- | - sort the list of eliminated molecules by similarity values associated to the elimination steps in increasing order | + | - Sort the list of eliminated molecules by similarity values associated to the elimination steps in increasing order |
- | During this process, the size of the collection is reduced | + | During this process, the size of the collection is reduced |
- | + | ||
- | After the algorithm finishes, structures are sorted by similarity | + | |
+ | After the algorithm finishes, structures are sorted by similarity values and are placed in the result collection. The first molecules in the resulted collection are the most dissimilar (most diverse) ones. The length of the result list is determined by input parameters: maximum number of compounds and similarity threshold. | ||
===== Limitations ===== | ===== Limitations ===== | ||
- | The diversity | + | Diversity |
+ | |||
+ | The average run time for 10,000 input molecules about a minute. | ||
===== Changelog ===== | ===== Changelog ===== |