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Searching at the Speed of Byte: Accelerating Similarity and Substructure Searches

The number of drug-like molecules that could exist is staggering.  Estimates range as high as 1060, more than the number of atoms in the Universe.

Commercially available collections of synthetically accessible drug-like molecules now number in the billions, and these collections are expanding regularly, while virtual collections of compounds can exceed a trillion molecules.

In order to address the challenges posed by the rapid increase in the size of accessible chemical space, OpenEye Scientific has been focused on accelerating our molecular search algorithms for both the CPU and GPU, specifically similarity search in GraphSim TK and substructure search in OEChem TK. As a result of these recent upgrades, you now are able to search a billion molecules in seconds.  

[GraphSim TK, OEChem TK]
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Easier is Better

There was a time when an essential part of most chemistry experiments involved glass blowing, but no longer. Stockrooms full of standardized flasks, condensers, connectors, and tubing have allowed chemists to focus a little more on chemistry and a little less on plumbing. While it's wonderful when scientific breakthroughs allow us to take great strides, we also move forward, inch by inch, when we remove small burdens or simplify some routine task.

[OEChem TK, science]
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Recent Blog Articles

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Searching at the Speed of Byte: Accelerating Similarity and Substructure Searches

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OpenEye Releases Additional Giga-scale Virtual Screening COVID-19 Data for Public Use

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OpenEye deploys the Orion molecular design platform to find COVID-19 therapeutics; makes results freely available

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