Table 1 Timings for common cheminformatics tasks using LICSS.
Dataset | Operation | Timing (m:s) | Hits |
|---|---|---|---|
[1] | SSS (Sub Structure Search) with n1cnccc1 (Smarts matching) | 0:13 | 76 |
[1] | SSS with pyrimidine (sketcher) | 0:05 | 76 |
[1] | SSS with n1cnccc1 (Smarts matching/fingerprint pre-search) | 0:04 | 76 |
[1] | SSS with pyrimidine (sketcher/fingerprint pre-search) | 0:03 | 76 |
[1] | Fingerprint generation | 0:13 | |
[1] | RGroupTable generation with Pyrimidine as core (sketcher) | 0:06 (batch) 0:05 (formula) | |
[1] | Jarvis Patrick clustering (generating 737 clusters) | 0:19 | |
[1] | Sammon Map coordinate calculation | 0:28 | |
[1] | Descriptor calculation (XLogP) | 0:08 | |
[2] | SSS with Cc1cncnc1 (Smarts matching) | 5:32 | 349 |
[2] | SSS with 5-MePyrimidine (sketcher) | 1:55 | 486 (includes cc1cncnc1 as well as Cc1cncnc1) |
[2] | SSS with Cc1cncnc1 (Smarts matching/fingerprint pre-search) | 0:21 | 349 |
[2] | SSS with 5-MePyrimidine (sketcher/fingerprint pre-search) | 0:13 | 486 |
[2] | Fingerprint generation | 5:01 | |
[2] | RGroupTable generation (on Pyrimidine subset with Pyrimidine as core; sketcher) | 0:28 | |
[2] | Descriptor calculation (XLogP) | 4:37 (batch) 4:22 (formula) |