CCDC’s GOLD Protein-Ligand Docking Software Now Integrated with Cadence’s Orion® Platform
Seamless Protein–Ligand Docking Workflows for Computational and Medicinal Chemists
We are pleased to announce the integration of our industry-validated Genetic Optimization for Ligand Docking (GOLD) software with Cadence Molecular Sciences (OpenEye)’s Orion platform. 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.
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. The software 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.
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.”
Availability
The GOLD integration within the Orion platform is available immediately for all Orion users with a GOLD Ultra Large Docking (ULD) package. For more information or to request a demo, please contact us.
About Cadence
Cadence is a pivotal leader in electronic design, building upon more than 30 years of computational software expertise. The company applies its Intelligent System Design™ strategy to deliver software, hardware and IP that turn design concepts into reality. Cadence customers are the world’s most innovative companies, delivering extraordinary electronic products from chips to boards to complete systems for the most dynamic market applications, including hyperscale computing, 5G communications, automotive, mobile, aerospace, consumer, industrial, and healthcare. For ten years in a row, Fortune magazine named Cadence one of the 100 Best Companies to Work For. Learn more about Cadence Molecular Sciences (OpenEye) and its technologies.
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