Molecular Search Overview


Drug discovery is expensive—both in terms of cost and time.

Searching large chemical fingerprint databases requires substantial computing power.

The ability to search quickly and effectively has a direct impact on time-to-market goals.



Introducing a new molecular search engine powered by GSI’s Gemini® Associative Processing Unit (APU) on the GSI APU board.

Gemini® delivers accurate search results while reducing search times in large databases from many minutes to fractions of a second,
all with very low power consumption.



Accelerated Performance

Integrated with the BIOVIA™ Pipeline Pilot scientific application, Gemini® delivers exceptional performance for circular fingerprint similarity search, including threshold searches at under 0.8.

Gemini is a patented processing technology featuring massive parallel data processing, compute and search—in-place, directly in the memory array. This architecture gives the APU a performance edge in the acceleration of similarity search applications.





Easy Integration

Gemini is a scalable solution. Large datasets and multiple queries can be processed quickly with no loss of performance and with very low power consumption.

Integration with Pipeline Pilot or other applications using the Tanimoto distance metric is straightforward.




Molecular Search Products

Single Leda-E Server Contact for Purchase
8 Leda-E 2U Server Contact for Other Configurations
Leda-E PCIe card Contact for Purchase
Hosted Service Contact for Details



Molecular Search Resources


A Data Scientist’s Guide to Picking an
Optimal Approximate Nearest-
Neighbor Algorithm

Read More…


The Weizmann Institute of Science
Reduces Molecular Search Time from
Minutes to Seconds

Read More…


RDKit for Newbies


Read More…


The APU: Novel Hardware for
Accelerated Similarity Search


Read More…


Hardware Accelerated Search for Drug Discovery


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Molecular Similarity Search: A Simple but Powerful Drug Discovery Tool

Read More…





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