This collaboration provides computational and medicinal chemists with a powerful new toolset to streamline and enhance their protein–ligand docking workflows on Cadence Molecular Sciences cloud-native Orion platform, a crucial step in pharmaceutical development.
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).
GOLD Protein–Ligand Docking Software: A Benchmark for Accuracy and Flexibility
GOLD is a widely recognized protein–ligand docking software based on a genetic algorithm. It is known for its high accuracy in predicting ligand binding and flexibility in handling diverse docking scenarios. GOLD has a global reach and helps researchers identify and optimize potential drug candidates by predicting how small molecules, or ligands, interact with their target proteins.
GOLD is a highly regarded protein–ligand docking software that leverages a genetic algorithm to achieve exceptional accuracy in predicting ligand binding.
It is renowned for its versatility in handling a wide range of docking scenarios. As a premier molecular docking engine, GOLD employs four scoring functions —ChemPLP, ChemScore, GoldScore, and ASP— along with various heuristics and advanced docking technologies to generate bioactive poses. Its features include covalent docking, ensemble docking, ligand flexibility search options, and protein side-chain flexibility using the Cambridge Structural Database (CSD) knowledge-based database. Additionally, GOLD accommodates functional waters, cofactors, metal ions, metal-ligand interactions, and a comprehensive set of user-defined constraints such as hydrogen bonds, distance, region, pharmacophore, interaction motif, similarity, substructure, scaffold, and soft potentials.
With a global user base, GOLD aids researchers in identifying and optimizing potential drug candidates by predicting the interactions between small molecules (ligands) and their target proteins.
Orion Platform: A Cloud-Native Hub for Computational Chemistry
Orion is a cloud-native Software-as-a-Service (SaaS) platform that combines powerful computational chemistry tools with extensive data management and collaboration capabilities. Orion allows users to run ligand-based or structure-based virtual screenings, molecular dynamics (MD) simulations, free energy predictions, quantum mechanics calculations, and sequence analyses and other large-scale, mission-critical compute. In addition, Orion’s flexibility allows for the integration of third party software to be used in a centralized environment. The integration of GOLD gives users an additional scoring algorithm for molecular docking experiments.
Streamlining Workflows with GOLD Integration
The integration of GOLD into the Orion platform marks a significant advancement for researchers who rely on computational methods for drug discovery. By bringing GOLD’s protein–ligand docking capabilities directly to Orion, users can now access a streamlined workflow that combines the strengths of both platforms.
With this integration, computational and medicinal chemists on Orion can:
- Run GOLD Docking Workflows Within Orion: Execute GOLD docking jobs seamlessly within the Orion platform, leveraging Orion’s cloud infrastructure for high-throughput docking studies.
- Automate and Scale: Take advantage of Orion’s automation features to run large-scale docking experiments, optimizing the discovery of new ligands.
- Collaborate and Share: Easily share docking results and workflows with colleagues through Orion’s collaborative environment, facilitating seamless communication and decision-making.
- Access Integrated Data Management: Utilize Orion’s comprehensive data management tools to organize, analyse, and archive docking results efficiently.
Empowering Researchers for Faster, More Informed Decisions
“Integrating GOLD with Orion creates a powerful synergy that empowers researchers to make faster, more informed decisions in drug discovery,” said Dr Jürgen Harter, CEO, of the CCDC. “This collaboration exemplifies our commitment to providing the scientific community with the tools they need to tackle complex challenges in computational chemistry.”
Anthony Nicholls, PhD, Corporate Vice President, Cadence Molecular Sciences, added, “The inclusion of GOLD within the Orion platform brings together two industry-leading solutions, offering our users unparalleled capabilities in their protein–ligand docking studies. We are excited to see the impact this integration will have on the drug discovery process.”
