diversity_selection
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diversity_selection [2012/07/02 20:47] – [Default options] rkiss | diversity_selection [2012/07/02 20:50] – [Algorithm] rkiss | ||
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==== 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 and diversity increases. Each elimination step throws out a compound that has close analogues in the remaining set. In result, we get a single compound, and a list of compounds with decreasing similarity values, which can be interpreted as the increasing diversity of the remaining set. | During this process, the size of the collection is reduced and diversity increases. Each elimination step throws out a compound that has close analogues in the remaining set. In result, we get a single compound, and a list of compounds with decreasing similarity values, which can be interpreted as the increasing diversity of the remaining set. |