Structure-based Drug Design (SBDD) Services

Structure-based drug design (SBDD) is the design and optimization of hits or lead compounds using structural information obtained from X-ray crystallography, Cryo-EM, or NMR. The discovery of lead compounds is upstream in the drug discovery process, where computer-assisted structure-based virtual screening also plays an important role. It uses molecular docking technology to automatically match small molecules in a compound database at the binding site based on the three-dimensional structure of the receptor. Binding energy calculation is then performed for possible binding modes, which applies a scoring function based on molecular force fields and results in an energy ranking of the compounds.

The SBDD technology platform built by Creative Biostructure utilizes a molecular docking approach to help our clients perform early drug discovery based on existing receptor structure information or our own Cryo-EM-resolved receptor structure information. We evaluate ligand-receptor interactions through a multi-level computational approach, balancing prediction speed and accuracy to provide multiple drug discovery options.

• Structure-based analysis of ligand-receptor interaction patterns
• Ultra-large virtual screening compound library for discovery of new compound molecules
• Structure-based virtual screening to discover fusion inhibitors

The workflow of the SBDD service we offer

The SBDD service we offer starts from the target structure, which can be obtained by Cryo-EM. We use molecular docking technology to perform virtual screening in the constructed compound database and evaluate the binding affinity of the ligand to the receptor by conformational search as well as scoring function to finally obtain the compound energy ranking. We perform fine screening by molecular dynamics simulations to obtain target molecules and perform biological experimental validation.

Cryo-EM technology breaks through the limitations of conventional X-ray crystallography, which mainly resolves the structures of proteins with molecular weights below 100,000 Da. Our core structure- and computation-based drug discovery technology applies to drug discovery for various drug target structures, especially for membrane proteins that are difficult to obtain crystal structures, such as ion channels, G protein-coupled receptors (GPCR), and other large molecular weight protein structures. The combination of the cryo-EM platform and the computational chemistry platform allows us to design or screen potentially effective compound structures in a short time after obtaining the protein structures.

Our technology advantages

• Cryo-EM structure analysis. We are a world leader in the research and application of cryo-EM structure resolution technology. High-resolution, near-natural, fully hydrated protein structures provide a breakthrough for structure-based drug discovery.
• Efficient and flexible computational platform. We can dynamically expand computing resources according to the different computing needs of users, and flexibly choose the service mode of high-performance computing and cloud computing.
• Rich database resources. We have a library of over 600 million drug-forming molecules for computational chemical screening, dramatically increasing the success rate of finding active molecules.

Creative Biostructure utilizes the SBDD platform, which combines computational chemistry tools and Cryo-EM technology to provide our clients with unique structure-plus-computational-model technical services that can be applied in the drug discovery process. to help our clients improve target protein interactions and find regions that can modulate molecular and physical properties without compromising drug-protein interactions. Please feel free to contact us for customized SBDD solutions.

Ordering Process