Phamaceutical compounds with predictable structures
The compounds below have all been approved by the FDA between 2004 and 2008. The table lists the estimated time for a complete in silico polymorph screen with one molecule per asymmetric unit on our 256 core Opteron cluster. 88.5% of all crystal structures consisting of a single molecular species and having no molecule on a special position crystallize with one molecule per asymmetric unit.
| Compound name | Time in weeks1 | Molecular structure |
|---|---|---|
| Varenicline | 4 |  |
| Lenalidomide | 5 |  |
| Decitabine | 6 |  |
| Telbivudine | 6 |  |
| Azacitidine | 6 |  |
| Tinidazole | 6 |  |
| Armodafinil | 8 |  |
| Pregabalin | 8 |  |
| Clofarabine | 8 |  |
| Entecavir | 9 |  |
| Nelarabine | 10 |  |
| Ramelteon | 11 |  |
| Duloxetine | 11 |  |
| Etravirine | 12 |  |
| Lacosamide | 14 |  |
| Eszopiclone | 18 |  |
| Fenofibrate | 20 |  |
| Rotigotine | 21 |  |
| Amoxicillin | 22 |  |
| Tetrabenazine | 22 |  |
| Ambrisentan | 22 |  |
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1 Estimated calculation time in weeks
