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subsets [2016/12/27 22:19]
rkiss
subsets [2016/12/27 22:23] (current)
rkiss
Line 34: Line 34:
 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.
- +
-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: +
- +
-^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 TC0.8|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