Cadence Molecular Sciences (OpenEye) has partnered with Cambridge Crystallographic Data Centre (CCDC), to add its validated, protein-ligand docking software, GOLD, to Orion®, OpenEye’s premier cloud-native molecular design platform.
Orion platform with the GOLD integration. X-ray crystal structure (6AY6) of Naegleria fowleri CYP51 bound to inhibitor voriconazole (violet) and best pose predicted by GOLD-Orion (grey) superimposed. Heme cofactor displayed (brown).
The Orion platform is available as a Software-as-a-Service (SaaS) offering turnkey access as well as a Managed Service offering that allows for full customization all while harnessing the power of AWS and Cadence Cloud.
Current methods available on Orion span from ligand-based or structure-based virtual screening, molecular dynamics (MD) simulations, free energy predictions, quantum mechanics calculations, sequence analyses, and more. Orion enables ease of access to an expanding array of methods such as GOLD, high performance computation, data analysis and collaboration all in a single environment.
GOLD stands for Genetic Optimisation for Ligand Docking. The software offers scientists configurable protein-ligand docking that includes pose prediction, virtual screening, and multiple scoring.
Inhibitor (politube) displayed in protein (ribbon) active site. X-ray crystal structure (6AY6) of Naegleria fowleri CYP51 bound to inhibitor voriconazole with active site surface highlighted. Heme cofactor displayed (brown).
Orion with GOLD integration: Molecule with Protein. X-ray crystal structure (1AIM) of cysteine protease cruzain from Trypanosoma cruzi bound to covalent inhibitor Benzoyl-tyrosine-alanine-fluoro-methyl ketone (violet) and best pose predicted by GOLD-Orion (grey) superimposed. Active site surface highlighted.
Covalent inhibitors (politube) bound to receptor (ribbon). X-ray crystal structure (1AIM) of cysteine protease cruzain from Trypanosoma cruzi bound to covalent inhibitor Benzoyl-tyrosine-alanine-fluoro-methyl ketone (violet) and best pose predicted by GOLD-Orion (grey) superimposed.
Integrating GOLD into Orion gives users access to another well-known scoring algorithm for molecular docking experiments. Researchers may perform covalent and flexible docking within the platform. Therapeutics for cancer, immunology and infectious disease targets may be explored using the new addition to Orion.
To gain access to the Orion platform with GOLD, please contact sales@eyesopen.com.
Live Demonstration
OpenEye and CCDC will give two talks at miniCUP London and miniCUP Frankfurt. The first talk is a presentation and demonstration on the functionality. The other is a discussion about how to partner with OpenEye. Register now!
Oct. 8 - miniCUP London - London, UK
Oct. 10 - miniCUP Frankfurt - Frankfurt, DE