So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort.
All - All
All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file.
- ChemSpace inStock 05-29
- Enamine inStock 05-29
- combine. FS5 05-29.
- Enamine S 11-25, 26-29
- Enamine M 11-23, 24,25,26,27,28,29
| File |
Size |
mapped |
unmapped -> arthor (%unique) |
Comment
|
| All_H05_29.smi |
??? B |
5.559 B (99.0 %) |
55M (23.2M unique) |
100% enumeration to HAC29
|
| All_H30plus.smi |
?? B est. |
55 B(99%) est |
248M (UNK unique) |
from HAC30 and beyond, not all enumerated
|
Chem-Space.com Freedom Space 5.0
- chemspace in stock.
- other chemspace libraries?
Collections (1+2+3 below)
| File |
Size |
mapped |
unmapped -> arthor (%unique) |
Comment
|
| FS5_H05_29-all.smi |
5.614 B |
5.559 B (99.0 %) |
55M (23.2M unique) |
100% enumeration to HAC29
|
| FS5_all.smi |
56 B est. |
55 B(99%) est |
248M (UNK unique) |
from HAC30 and beyond, not all enumerated
|
Rule of 5 (1)
| File |
Size |
mapped |
unmapped->arthor (%unique) |
Comments
|
| FS5_Ro5_H05-29.smi |
955M |
921.2M (96%) |
33.8M (14.7M unique) |
"only" 1 B "squeaky clean" molecules.
|
| FS5_Ro5_H30-32.smi |
1.728B |
1.48B (85.6%) |
248M (105M unique)
|
| FS5_Ro5_H33-34.smi |
1.40B |
855M (61.2%) |
542M (245M unique)
|
| FS5_Ro5_H35-38.smi |
920M |
417M (45%) |
503M (242M unique) |
SW coverage gets poor here... Sent to NMS
|
| Total |
5.003 B |
|
Beyond Rule of 5 (2)
| File |
Size |
mapped |
unmapped->arthor (unique)
|
| FS5_BRo5_H12_29.smi |
75.6M |
73.5M (97.2%) |
2.1M (1M unique)
|
| FS5_BRo5_H30_36.smi |
1.45B |
700M (48%) |
749.6M (348M unique)
|
| FS5_BRo5_H37_41.smi |
2.43B |
474M (19.5%) |
1.956B (983M unique)
|
| FS5_BRo5_H42_60.smi |
1.04B |
70M (6.7%) |
970M (xxxM unique)
|
| Total |
4.996 B |
|
Fvn QQQ (3)
| File |
Size |
mapped |
unmapped->arthor (%unique)
|
| FS5_F5fvn_H10_29.smi |
100 B |
90.9B (80.1) |
19.1M (12.5M unique)
|
| FS5_F5fvn_H30_34.smi |
10 B |
9B |
XXXM. ()
|
| FS5_F5fvn_H35_39.smi |
1 B |
900M |
1.086B ( 770M unique)
|
| FS5_F5fvn_H40_72.smi |
1 B |
900M |
1.201B (955M unique)
|
| Total (expected) |
5 B |
|
Enamine
REAL S
| File |
Size |
mapped |
unmapped(arthor) |
Comments
|
| S_H11_25.smi |
2.150B |
2.149B (99.95%) |
1.13M (306.6K unique) |
one mistake. Arthor atdb.fp file missing. regenerate.
|
| S_H26_29.smi |
1.683B |
1.668B (99.1%) |
15.4M (5.2M unique)
|
| S_30_50.smi |
1.786B |
1.647B (92.2%) |
139M (60.0M unique)
|
| Total |
5.619 B |
5.464 B |
- |
5.6 billion inexpensive from Enamine "S". This is a HUGE improvement over previous versions with only 800 M x S.
|
REAL M HAC 05-29
| File |
Size |
mapped |
unmapped(arthor)
|
| M_H11_23.smi |
3.037 B |
3.0365 B (99.97%) |
546K (193K unique)
|
| M_H24.smi |
2.702 B |
??B |
2.1M (%unique)
|
| M_H25.smi |
4.328 B |
4.318 B (99.77%) |
10.1M (552K unique)
|
| M_H26.smi |
6.108 B |
6.097B (99.83%) |
10.1M (552K unique)
|
| M_H27.smi |
7.00B?? |
6.99B?? |
10.1M (552K unique)
|
| M_H28.smi |
8.00B?? |
7.99B?? |
10.1M (552K unique)
|
| M_H29.smi |
9.00B?? |
8.99B?? |
10.1M (552K unique)
|
| Total (est) |
39B
|
REAL M (HAC 30+)
| File |
Size |
mapped |
unmapped(arthor)
|
| M_H30.smi |
10 B |
90M |
10M
|
| M_H31.smi |
10 B |
90M |
10M
|
| M_H32.smi |
9 B |
90M |
10M
|
| M_H33.smi |
7 B |
90M |
10M
|
| M_H34.smi |
6 B |
90M |
10M
|
| M_H35.smi |
4.486 B |
90M |
10M
|
| M_H36.smi |
3.751B |
90M |
10M
|
| M_H37.smi |
3.012B |
90M |
10M
|
| M_H38.smi |
2.341B |
90M |
10M
|
| M_H39.smi |
1.775B |
90M |
10M
|
| M_H40_41.smi |
2 B |
90M |
10M
|
| M_H42_65.smi |
2 B |
90M |
10M
|
| Total |
51B |
|
WuXi
XtalPi
OnePot
KzChBr
MolPort
Cluster 7
Libraries