GOLD
Protein–Ligand Docking Software
GOLD is the validated, configurable protein–ligand docking software for expert drug discovery. For virtual screening through to lead optimization.
Customize with constraints to guide results towards known features or behaviours, and assess the impact of water molecules on the docking. Or use the wizard for quick protein-ligand docking results.
The extensively validated scoring functions in GOLD are trusted by scientists globally for pose prediction and virtual screening – with results seen across the literature.
Features
Pose prediction
Validate your ligand docking results and optimise hits to leads.
Highly configurable constraints
Use your existing knowledge of the system to bias results and focus on known features and behaviours.
Multiple scoring functions
Score and rescore to build a full picture of your system or perform consensus scoring.
Flexible docking
Perform ensemble docking or handle flexible side-chains with soft potentials.
Water handling
Assess how structural waters affect binding, and see if the ligand displaces waters or mediates the interaction during docking.
Virtual screening
Unlimited potential with virtual screening powered by cloud or cluster (HPC).
Python API access
Run dockings programmatically - for parameter optimisation and workflow incorporation.
KNIME component
Perform protein-ligand docking in the KNIME interface to easily build into pipelines of work.
Covalent docking
Understand irreversible binding with covalent docking to explore cancer, immunology, and infectious disease targets.
Included in
Fields
Use Cases
Introduction to docking using GOLD
Learn more
Explore our complete list of up-to-date FAQs in our knowledgebase at the link above.
FAQs
GOLD offers a range of fitness functions including GoldScore, ChemScore, ChemPLP, and ASP. ChemPLP is a good default to start with, but you can explore the different options depending on your system. See more in the user guide here.
Applying constraints allows you to bias the protein-ligand docking results to account for known features and behaviours.
GOLD allows distance constraints, hydrogen bond constraints, region (hydrophobic) constraints, pharmacophore constraints, similarity constraints, scaffold match constraint and interaction motif constraint to be applied during docking.
GOLD has been validated in the following peer-reviewed publications;
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- A new test set for validating predictions of protein-ligand interaction, Nissink et al., Proteins, https://doi.org/10.1002/prot.10232
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Improved protein-ligand docking using GOLD, Verdonk et al., Proteins, https://doi.org/10.1002/prot.10465
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Diverse, high-quality test set for the validation of protein-ligand docking performance, Hartshorn et al., J. Med. Chem., https://doi.org/10.1021/jm061277y
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Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test, Liebeschuetz et al., J. Comput. Aided Mol. Des., https://doi.org/10.1007/s10822-012-9551-4
GOLD stands for Genetic Optimisation for Ligand Docking. It is a software based on a genetic algorithm, for docking flexible ligands into protein binding sites.
No, however, we do have high-performance cluster (HPC) tools for virtual screening, and the Python API to write small-scale parallelization scripts. GOLD performs well in a single thread for standard tasks.
GOLD supports common input and output files including .mol (MDL sd), .mol2 (Tripos), .pdb, and .ent.