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subsets
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subsets [2016/12/27 22:19] rkiss |
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| In sphere exclusion we used the in-stock compounds first as "centers" and eliminated their most similar analogs, while during [[diversitysel|stepwise elimination]] we retained the in-stock compounds from the most similar molecule pairs. | In sphere exclusion we used the in-stock compounds first as "centers" and eliminated their most similar analogs, while during [[diversitysel|stepwise elimination]] we retained the in-stock compounds from the most similar molecule pairs. | ||
| - | ===== Subsets ===== | + | Sphere exclusion diversity selection was applied in case of the rule-of-5 subsets with maximum TC=0.8 and a maximum of 3M compounds that were subjected to stepwise elimination. |
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| - | To speed up the selection, we used sphere exclusion in case of the Ro5 subsets with TC=0.8 to pass at most 3M compounds for stepwise elminiation. Then, the following subsets were saved: | + | |
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| - | ^Subset name ^Input ^Property filter ^Diversity ^Subset size ^ | + | |
| - | |Mcule Purchasable (In Stock Ro5 Diverse 1M) |Stock compounds|rule-of-5, max 1 violation|top diverse 1M, max TC: 0.8|1,000,000| | + | |
| - | |Mcule Purchasable (In Stock Ro5 Diverse 350K)|Stock compounds|rule-of-5 (max 1 violation)|Top diverse 350K, max TC:0.7|350,000| | + | |
| - | |Mcule Purchasable (In Stock Ro3)|Stock compounds|rule-of-3 (max 1 violation)|-|154,238| | + | |
| - | |Mcule Purchasable (In Stock Ro3 Diverse 50K)|Stock compounds|rule-of-3 (max 1 violation)|Top diverse 50K, max TC: 0.8|50,000| | + | |
| - | |Mcule Purchasable (In Stock & Virtual Ro3)|Stock compounds + virtual compounds|rule-of-3 (max 1 violation)|-|789,907| | + | |
| - | |Mcule Purchasable (In Stock & Virtual Ro3 Diverse 70K)|Stock compounds + virtual compounds|rule-of-3 (max 1 violation)|Top diverse 70K, max TC: 0.8|70,000| | + | |
subsets.txt · Last modified: 2016/12/27 22:23 by rkiss
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