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Gigadocking™ in Orion™ Molecular Design Platform Rapidly Identifies Novel Chemical Entities for GPCR Targets

OpenEye Scientific Helps Beacon Discovery Increase Speed and Improve Activity in Virtual Screening

[News, Release]
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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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OpenEye Releases Additional Giga-scale Virtual Screening COVID-19 Data for Public Use

ACE2 with the top four scoring hits from our docking study. The four compounds were selected from the Enamine REAL library of approximately 1.4 billion synthesizable compounds. The top 10,000 hits from this docking study are freely available for download.

Summary: In an effort to help in the search to find potential therapeutics for COVID-19, OpenEye has completed multiple large-scale computational studies. The first dataset was released on April 27 (https://www.eyesopen.com/blog/openeye-deploys-the-orion-molecular-design-platform-to-find-covid-19-therapeutics).  Here we publish a second such set of results and make them freely available to advance research toward a therapy.

[News, large scale virtual screening, COVID-19, Giga docking, ACE2]
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OpenEye deploys the Orion molecular design platform to find COVID-19 therapeutics; makes results freely available

 

SARS-CoV-2 Mpro protease with the top three scoring hits from our docking study. The three compounds were selected from the Enamine REAL library of approximately 1.4 billion synthesizable compounds. The top 10,000 hits from this docking study are freely available for download.

Summary: In an effort to quickly find potential therapeutics for COVID-19, OpenEye has completed multiple large-scale computational studies. Here we publish the first such set of results and make them freely available to advance research toward a therapy.

[News, large scale virtual screening, COVID-19, Giga docking]
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Relative Binding Free Energy with Non-Equilibrium Switching in Orion

By Gaetano Calabro PhD, OpenEye & Christopher Bayly, PhD OpenEye

A variety of free energy simulation methods, such as  FEP, TI, and λ dynamics, make use of atomistic MD or Monte Carlo simulations to determine the relative binding free energy (RBFE) between two ligands along an alchemical path. Non-Equilibrium switching (NES) is a relatively new method to estimate binding affinities based on the calculation of thermodynamic work along fast, non-equilibrium alchemical paths. In Orion, an implementation of De Groot’s RBFE-NES method has been tested on few targets.

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Recent Blog Articles

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Gigadocking™ in Orion™ Molecular Design Platform Rapidly Identifies Novel Chemical Entities for GPCR Targets

Read More
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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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