diversitysel
Differences
This shows you the differences between two versions of the page.
| Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
| diversitysel [2012/10/14 07:29] – rkiss | diversitysel [2016/12/27 21:16] (current) – [Algorithm] rkiss | ||
|---|---|---|---|
| Line 1: | Line 1: | ||
| ====== Diversity selection ====== | ====== Diversity selection ====== | ||
| + | {{: | ||
| This filter selects the most diverse (dissimilar) molecules from collections by eliminating the closest analogs. Diversity selection reduces the size of the input collection and maximizes the coverage of the chemical space at the same time. | This filter selects the most diverse (dissimilar) molecules from collections by eliminating the closest analogs. Diversity selection reduces the size of the input collection and maximizes the coverage of the chemical space at the same time. | ||
| Line 53: | Line 54: | ||
| * Process the matrix elements as follows: | * Process the matrix elements as follows: | ||
| - Select the largest off-diagonal element in the similarity matrix | - Select the largest off-diagonal element in the similarity matrix | ||
| - | - Eliminate | + | - Eliminates |
| - | - Go to step I. if off-diagonal elements remained | + | - Go to step 1. 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 while the diversity of the collection is increased. Each elimination step filters out one molecule that has close analogues in the remaining set. As a result, the remaining molecules will have a decreased similarity (increased diversity). | + | |
| + | During this process, the size of the collection is reduced while the diversity of the collection is increased. Each elimination step filters out one molecule that has close analogues in the remaining set. As a result, the remaining molecules will have a decreased similarity (increased diversity). | ||
diversitysel.1350199781.txt.gz · Last modified: 2012/10/14 07:29 by rkiss