Fragment-based Virtual Screening Service
Welcome to learn about CD ComputaBio's fragment-based virtual screening (FBVS) services. In the field of modern pharmaceutical research, FBVS has emerged as a powerful method, especially when the target structure is clear, and can screen for fragments with novel frameworks. We aim to provide you with professional solutions to accelerate the drug discovery process and help your projects succeed.
Introduction to Fragment-based Virtual Screening
Fragment-based virtual screening has been applied in the field of drug development. This strategy typically includes the following steps: determining the target structure, preparing a virtual library, molecular docking, and confirming hits through docking and molecular dynamics simulations. During the process of transforming hits from fragments to lead compounds, artificial intelligence can provide rational molecular design schemes, such as optimizing fragment structures and designing linker fragments, thereby accelerating the drug development process.
Fig.1 Studies on the antidiabetic potential of thiazolidine-2,4-diones. (Gupta S, et al., 2023)
Our Services
CD ComputaBio rapidly identifies potential active fragments through targeted fragment screening and optimization. These fragments are subsequently optimized into lead compounds with enhanced activity and drug-likeness, supporting your drug development projects. Our fragment-based virtual screening services not only perform fragment screening against single targets but also support fragment virtual screening against multiple targets.
By Molecular Types
Workflow of Fragment-based Virtual Screening
Obtain the three-dimensional structure of the target and identify its active site or potential binding site to provide accurate docking regions for subsequent fragment screening.
Select low molecular weight fragments with diversity and good drug-likeness to build a fragment library, while considering the synthetic feasibility of the fragments for subsequent experimental validation and optimization.
Fragment Hit Identification
Use computer simulation technologies (such as molecular docking) to virtually screen the fragments in the library against the binding site of the target protein to identify hit fragments.
Fragment Hit Confirmation
After identifying potential active fragments, further molecular dynamics simulations are used to verify the binding of the fragments to the target protein.
Fragment-to-Lead Optimization
Based on the confirmed hit fragments, design and synthesize lead compounds. Common strategies include fragment growing, fragment linking, and fragment merging.
If you are interested in CD ComputaBio's fragment-based virtual screening services, please feel free to contact us. Our professional team, with deep expertise in computational drug discovery, will provide you with detailed project consultations and personalized technical support. We are committed to working closely with you to tailor our services to your specific needs, ensuring that you receive the most effective solutions for your drug discovery projects.
Reference:
- Gupta, S.; et al. Integrated fragment-based drug design and virtual screening techniques for exploring the antidiabetic potential of thiazolidine-2, 4-diones: design, synthesis and in vivo studies[J]. European Journal of Medicinal Chemistry. 2023, 261: 115826.
* For Research Use Only.
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