|
Compound set
|
Type
|
Number of compounds
|
|---|
|
nonpher
|
HS
|
693,353
|
|
savi
|
ES
|
610,245
|
|
scubidoo
|
ES
|
999,794
|
|
zinc_random
|
ES
|
693,353
|
|
nonpher_complex
|
HS
|
161
|
|
savi_complex
|
HS
|
2930
|
|
scubidoo_complex
|
HS
|
104
|
|
gdb_complex
|
HS
|
3581
|
- ES compounds are easy to synthesize, HS compounds are hard to synthesize. The nonpher compound set corresponds to the S- data set from the SYBA publications [37] in which its construction is described in a detail. savi compounds form the alpha version of the Synthetically Accessible Virtual Inventory (SAVI) Database [38, 39] released on July 2015. scubidoo compounds form the L representative sample of the Screenable Chemical Universe Based on Intuitive Data OrganizatiOn (SCUBIDOO) database [40]. zinc_random compounds are randomly selected from the ZINC15 database [25] and their molecular weight distribution is the same as in the nonpher compound set. The zinc_random compound set corresponds to the S+ data set in the SYBA publication [37]. Compounds in _complex sets exceed four complexity thresholds, given by Bertz [41], Whitlock [42], BC [43] and SMCM [44] indices, at once
