Glycan-related High-throughput Virtual Drug Screening Service
Your Best Partner for High-Throughput Virtual Screening
Based on comprehensive statistics, informatics, and filtering, CD BioGlyco provides computer-assisted high-throughput virtual screening services and maximizes their output in drug discovery. High-speed and accurate screening of large-scale databases and continuous optimization of computer technology bring unlimited possibilities for AI-assisted Glycan Drug Discovery. Customers only need to provide target information, we provide you with a complete set of virtual glycan-related drug screening services, including model construction, small molecule compound library preparation, molecular docking screening, manual random selection, and validation services.
Target investigation and modeling
Relying on the target information provided by our clients, our statisticians summarize and analyze the bioinformatics information of the relevant targets. Based on the target characteristics, we provide high-quality model development services mainly including model construction, training, and optimization.
Virtual screening
CD BioGlyco provides two main types of screening services including structure-based virtual screening (SBVS) service and ligand-based virtual screening (LBVS) service.
SBVS: Based on experimentally determined or homology-modeled three-dimensional structures of receptor biomolecules, we determine the binding conformation of small molecules to receptors by molecular docking. We simulate interactions and evaluate the binding ability of proteins and small molecule compounds by scoring functions. Our experienced researchers assist our clients in selecting from a large number of compounds the highly rated compounds that bind appropriately for subsequent bioactivity testing.
LBVS: Based on the analysis of the structure, physicochemical properties, and activity relationships of existing drugs, we provide professional pharmacophore modeling for screening new compounds.
Publication
Technology: Molecular docking, Molecular dynamics simulation, Computer-aided drug design (CADD)
Journal: Molecules
Published: 2020
IF: 4.927
Results: Combined with advanced CADD techniques, the researchers screened and identified 3CLpro, a potential inhibitor of the major protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). It is important to note that the expanded screening in this study was not limited to known viral protease inhibitors. Several inhibitors were identified through high-throughput virtual screening containing bioflavonoids, steroid hormones, and other natural products. In addition, a comprehensive analysis identified an excellent starting point for designing SARS-CoV-2 replication inhibitors that interact with key substrate site residues of 3CLpro. This study identifies a variety of compounds that bind more strongly to the major SARS-CoV-2 protease, some of which have had their 3CLpro inhibitory capacity confirmed in vitro.
Fig.1 The 3CLpro-compound interactions for the six best natural drugs. (Olubiyi, et al., 2020)
Applications of Glycan-related High-throughput Virtual Drug Screening
- Glycan-related high-throughput virtual drug screening can be used to analyze large databases of glycan-related drug molecules to screen for specific potential candidate compounds.
- Glycan-related high-throughput virtual drug screening is suitable for pharmaceutical analysis of traditional Chinese medicines and natural products.
- Glycan-related high-throughput virtual drug screening plays an important role in glycan-related drug repositioning.
Advantages of Us
- We have a wealth of database resources and professional staff to provide our clients with satisfactory screening solutions.
- The screening service we provide effectively searches for similar compounds and disposes of erroneous compounds, improving screening efficiency.
- To avoid the problem of insufficient drug resistance of single-targeted drugs, we provide multi-targeted drug screening and simultaneous screening services for multiple targets.
Frequently Asked Questions
- What is high-throughput virtual drug screening?
- Virtual screening is a method that utilizes CADD, computational methods such as molecular docking, and 3D quantitative conformational relationships to predict the interactions of compounds with biomolecules and thus screen compounds for potential activity.
- What are the differences between high-throughput virtual screening and traditional drug screening?
- Traditional drug screening methods rely on in-lab bioactivity testing, with significant investment in human and material resources. Virtual screening eliminates a large number of inactive compounds at an early stage and is further combined with high-throughput screening (automated equipment and miniaturized experimental techniques) to further screen potentially potent drug candidates rapidly.
With the continuous development of bioinformatics and computational biology, CD BioGlyco provides reliable glycan-related high-throughput virtual drug screening services. We offer virtual screening solutions that massively reduce the number of compounds to be screened experimentally and increase the likelihood of discovery of desirable leads. Please feel free to contact us.
Reference
- Olubiyi, O.O.; et al. High throughput virtual screening to discover inhibitors of the main protease of the coronavirus SARS-CoV-2. Molecules. 2020, 25(14): 3193.
For research use only. Not intended for any diagnostic use.
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