The generation of conformers plays an essential role in various molecular modeling and computer-assisted drug discovery workflows such as 3D ligand-based virtual screening or fast GPU docking.
Conformers are a type of stereoisomer that have different spatial arrangements of atoms in a molecule with the same bond connectivity and configuration, if chiral.Therefore various conformers of the same molecule due to their bond rotation can exhibit dramatically different binding affinities with the target-protein active site. The ability to generate a large number of high-quality conformers significantly enhances the chance to identify optimal binding interactions during ligand-based virtual screening and as a result to find a bioactive conformer (hit compound with high biological activities and good physicochemical properties).
Molsoft recently presented new cutting-edge software GINGER (Graph Internal-coordinate Neural-network conformer Generator with Energy Refinement) designed for lightning-fast high-quality conformer library generation on GPUs.
The GINGER's main advantage is highly competitive results in conformer recovery and throughput rates suitable for giga-scale compound library processing compared to other conformer generation approaches. As the GINGER developers claim, the program is capable of generating conformers for a 10 mln compound library in one day on a single RTX4090 'gamer' workstation, and Libraries >1B molecules can be processed on a small cluster or a multi-GPU server. Another undoubted benefit is the ability to quickly process your in-house 2D combinatorial or AI-generated libraries, enabling the application of ligand 3D structure-based methods such as field-, shape- and pharmacophore-based screening. You can learn about other key features and advantages of GINGER in the announcement and publication from Molsoft.
Chemspace is constantly searching for new tools to improve and expand the range of its services. That is why we couldn't pass by GINGER. By combining the powerful potential of this software and the great capabilities of Enamine Real products, we can offer our clients unique services:
- Fast and effective conformers generation from Enamine REAL Database (6.5B compounds);
- Perform RIDE (fast 3D molecular similarity search method based on Atomic Property Fields) and pharmacophore screening;
- Perform RIDGE (Rapid Docking GPU Engine – swift and accurate structure-based virtual ligand screening method) of large custom spaces up to dozens of millions size custom spaces.
Explore more about our Virtual Screening services here.
