Structure-Based Virtual Screening (SBVS) Service

Structure-based virtual screening (SBVS) is a computational method used in early drug discovery activities to search compound libraries for new biologically active molecules against specific drug targets. It uses the three-dimensional (3D) structure of the biological target obtained by computational models and other methods to dock a series of chemical compounds to the binding site, and selects a subset of these compounds based on the predicted binding for further biological evaluation.

Figure 1. Process of Structure-Based Virtual Screening (SBVS) Service.

Overall solutions

• Target design. Often these targets are closely related to a particular disease, and inhibiting or altering these targets will help treat the disease.
• Design and synthesis of a library of compounds containing a variety of small-molecule fragments of drugs. The ideal small molecule fragment should have a certain affinity for the active site of the target, such as the target protein or the targeting enzyme.
• Screening of small synthesized fragments using pre-designed targets.
• According to the results of the screening, molecular fragments with better activity can be obtained, and the lead compounds can be obtained by appropriately combining the fragments.
• The chemical structure of the obtained lead compound is further modified and further optimized to obtain a drug candidate for clinical research.

Figure 2. Process of structure-based virtual screening.

Our services

CD ComputaBio can offer you but not limited to:

• Ligand-based Virtual Screening (LBVS) Service
• Reverse Virtual Screening
• 3D-QSAR Service

CD ComputaBio' structure-based virtual screening (SBVS) service can significantly reduce the cost and labor of the subsequent experiments. Virtual screening technology service is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

Structure-based Virtual Screening (SBVS) FAQS

• • Q: What binding site identification methods can be offered?

    • A:

      Static approach: Computational solvent mapping with chemical probes is applied.

      Dynamic approach: The probes and the protein evolve dynamically in time.

      Mixed approach: A chemical probe is used as in the static approach and in addition, the putative binding site is evaluated in terms of flexibility.
  • Q: What are the advantages of SBVS?

    • A: SBVS has the following advantages:

      Reduce the time and cost involved in the screening of millions of small molecules.

      Perform computationally before molecule being synthesized.

      Multiple computational tools available to assist SBVS.
  • Q: Fatures of CD ComputaBio’s SBVS service?

    • A:

      We use a variety of leading international academic or industry leading drug design software in concert.

      We can use or combine receptor-based, ligand-based, and data-based tools.

      We can add ADMET druggability and molecular structure diversity filtering.

      We have multiple databases already prepared for pharmacophore screening and molecular docking.

      The industry's only natural product entity molecular library that integrates multiple international natural product suppliers.

      Service price: We will tailor our services to meet the specific needs of our customers and provide cost-effective solutions.
  • Q: What is the process of SBVS?

    • A:

      Protein Preparation
      We select and prepare proteins that are closely related to specific diseases.
      Binding site identification

      Compound database preparation
      We designed and synthesized a compound library containing various drug small molecule fragments. The small molecule fragments have an affinity for the active site of the target, such as the target protein or the target enzyme.

      Docking and Scoring
      We screened the synthesized small fragments using various methods such as molecular docking using pre-designed targets.

      Results analysis
      Based on the screening results, molecular fragments with good activity can be obtained, and lead compounds can also be obtained by combining the fragments appropriately.

      Modification and optimization
      The chemical structures of the obtained lead compounds are further modified and optimized to obtain drug candidates for clinical studies.
  • Q: What is the application of SBVS?

    • A:

      Investigate the pathways of interactions (e.g. kinetic of binding, unbinding event)

      Explore binding pockets and/or discover cryptic pockets

      Affinity prediction
  • Q: What are the SBVS service items?

    • A: The basic services of structure-based screening can be summarized as follows:

      Design targeted targets, one or more of these targeted targets will be designed.

      Design and synthesis of a library of compounds containing a variety of small-molecule fragments of drugs. The ideal small molecule fragment should have a certain affinity for the active site of the target, such as the target protein or the targeting enzyme.

      Screening of small fragments of synthesized fragments using pre-designed targeted targets.

      According to the results of the screening, molecular fragments with better activity can be obtained, and the lead compounds can be obtained by appropriately combining the fragments.

      The chemical structure of the lead compound that has been obtained is further modified and further optimized to obtain a drug candidate for clinical research.

• Ligand-based Virtual Screening (LBVS)
• Reverse Virtual Screening
• 2D-QSAR Service
• 3D-QSAR Service
• ADMET Prediction Service
• Virtual Screening Service of Covalently Bound Drugs