Structure-Based Virtual Drug Screening Services
Creative Biolabs has extensive experience in the field of membrane protein drug discovery. We can offer the highest quality, accuracy, and precision service of structure-based virtual drug screening to meet deadlines.
Computer-aided drug design (CADD) can save time and money while developing novel medications. Structure-based virtual screening (SBVS) is a robust and helpful in silico technique for drug design. SBVS uses scoring functions to evaluate the force of non-covalent contacts between a ligand and a molecular target, and it tries to anticipate the optimum interaction mode between two molecules to form a stable complex. As a result, the success or failure of SBVS software is mostly determined by scoring functions. Many software is used to perform SBVS, and because they all employ various algorithms, different software can produce different results when given the same input. The presence of a 3D structure of the target protein is an absolute requirement for SBVS to work. Virtual databases have been built to store 3D structures of molecules, such as the Protein Data Bank. However, it is not always possible to obtain the 3D structure experimentally. In this case, homology modeling allows for the prediction of a protein's 3D structure based on its amino acid sequence.
Fig.1. A conceptual figure of structure-based virtual screening. (Reddy, 2017)
Advantages of Structure-based Virtual Drug Screening
- The time and expense associated with screening millions of tiny compounds have decreased.
- Because the molecule's physical existence is not required, it can be computationally examined even before it is produced.
- Structure-based Virtual Drug Screening has several tools at its disposal.
Case of Structure-based Virtual Drug Screening
This case shows docking using Autodock Vina between cyclooxygenase-2 (PDB ID: 4PH9) and two ligands (a) an inactive ligand and (b) celecoxib. Celecoxib has far more interactions with the protein than the inactive ligand, which causes celecoxib to build a more permanent binding in the virtual screening. The binding energy of celecoxib is 10.4 kcal/mol, while the binding energy of the inactive molecule is 5.4 kcal/mol, according to the AutoDock Vina scoring algorithm. For further testing, the ligand having the highest binding affinity to the target might be chosen. As a result, celecoxib would be the drug of choice in this circumstance.
Fig.2. Identification of a ligand candidate by using a typical scoring function. (Maia, 2020)
Creative Biolabs can offer structure-based virtual drug screening service for any targets with a solved 3D structure. Also, premade libraries designed for specific targets (like GPCR, ion channel, kinase, and nuclear receptor) and customized targets can be adopted by our screening service as well. For more detailed information, please feel free to contact us or directly sent us an inquiry.
Related Services
Ligand-based Virtual Drug Screening Services
Membrane Protein DNA-encoded Library Screening Services
Cancer Cell Line Screening Service
References
- Reddy, R.H., et al. Structure-Based Virtual Screening of Protein Tyrosine Phosphatase Inhibitors: Significance, Challenges, and Solutions. Journal of Microbiology and Biotechnology. 2017; 27: 878-895.
- Maia, E.H.B, et al. Structure-based virtual screening: from classical to artificial intelligence. Frontiers in chemistry. 2020; 8: 343.
