OpenEye, Cadence Molecular Sciences’ cloud-native molecular design platform Orion® has been updated to include the latest version of the Enamine REAL Database. The collaboration between the two organizations continues to enable efficient virtual screening of ultra-large compound libraries.
The REAL Database update includes:
More Stereoenumerated Molecules…a Whole Lot More!
The total number of molecules includes 10.14 billion stereoenumerated molecules. The original database contained 6 billion molecules. The standard OEFilter was applied, providing a minimal drug-like filter to the database, and reduced the database to 5.5 billion prior to enumeration of unspecified stereochemistry and generation of 3D conformers.
Real-Time Analysis in 3D and 2D
State-of-the-art 3D and 2D techniques are available to search and analyze more than 10.14 billion stereo-enumerated molecules with over 100 billion conformers, generated from available compounds in Enamine’s purchasable REAL® Database (Figure 1).
Figure 1. FastROCS real-time analysis results from 10.14 billion overlays on the Orion Analyze page.
Fast Ultra-Large Virtual Screening
The collection update enables the user to create 10.14 billion molecule (~100 billion conformers) FastROCS overlays in just over an hour at a low estimated cost. OpenEye’s initial run of this process utilized almost 1000 GPUs and discarded compute resources when finished due to the Orion platform’s ability to efficiently allocate cloud computing resources automatically and on-the-fly (Figure 2).
Figure 2. Acquisition and dispersal of GPU compute resources during a real-time single-query FastROCS job on the Orion platform.
All 10.14B Molecules Reflect Standard Drug-like Properties
By design and expert selection, physical properties fall within standard drug-like chemical space based on molecular weight, XLogP, and 2D Polar Surface Area (Figure 3, Figure 4, and Figure 5).
Figure 3. Molecular Weight
Figure 4. XlogP
Figure 5. Polar Surface Area