Avant-garde Materials Simulation

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 384 core INTEL XEON 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 2 Varenicline
Lenalidomide 3 Lenalidomide
Decitabine 3 Decitabine
Telbivudine 3 Telbivudine
Azacitidine 3 Azacitidine
Tinidazole 3 Tinidazole
Armodafinil 4 Armodafinil
Pregabalin 4 Pregabalin
Clofarabine 4 Clofarabine
Entecavir 5 Entecavir
Nelarabine 5 Nelarabine
Ramelteon 5 Ramelteon
Duloxetine 5 Duloxetine
Etravirine 6 Etravirine
Lacosamide 7 Lacosamide
Eszopiclone 9 Eszopiclone
Fenofibrate 10 Fenofibrate
Rotigotine 10 Rotigotine
Amoxicillin 11 Amoxicillin
Tetrabenazine 11 Tetrabenazine
Ambrisentan 11 Ambrisentan

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1 Estimated calculation time in weeks