Membrane Protein Virtual Drug Screening Services
Creative Biolabs provides high quality virtual drug screening service to identify most promising candidates. Our virtual drug screening services can provide accurate results because they are based on quantum and molecular physics laws. Our virtual drug screening procedure can reduce the size of chemical library, raise the possibility of finding innovative hits, and mitigate the risk of failure in the lead optimization process.
Membrane proteins have essential roles in numerous physiological functions, such as molecular recognition, energy transduction and ion regulation and represent more than 60% of drug targets. For example, GPCRs are the largest family of drug targets because the malfunction of these receptors results in serious disorders, such as hypertension, congestive heart failure, stroke and cancer. Genetic disorders of ion channels result in ‘channelopathies’ such as cystic fibrosis, Bartter syndrome and paralysis. Virtual screening (VS) has emerged as a novel way to expedite drug development through high-throughput screening (HTS). Instead of physically testing each compound in a library, VS involves calculating the characteristics of the compounds to anticipate which will be the most likely to bind to the chosen therapeutic target.
Fig.1. Virtual drug screening. (Carpenter, 2018)
Structure-based Virtual Drug Screening Services
Structure-based virtual screening (SBVS) estimates its drug-target binding affinity using the 3D structure of a compound.
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Ligand-based Virtual Drug Screening Services
Ligand-based virtual screening (LBVS) compares the molecular and chemical properties of a test substance to a known ligand of the target.
Learn MoreStructure-based Virtual Drug Screening
The strategy of structure-based virtual drug screening starts with processing the 3D target structural information of the pharmaceutical protein of interest and then docking small molecules to targeted binding sites. The projected binding affinity or complementarity to the binding site, as well as other factors, are used to score the docked molecules. Only a few of the top-ranking compounds are usually chosen as candidates for additional experimental tests.
Ligand-based Virtual Drug Screening
Ligand-based virtual drug screening is one of the most prominent methodologies for drug discovery and lead optimization in the absence of 3D structures of prospective pharmacological targets. Biological data is analyzed to find known active or inactive molecules that can then be utilized to find new possibly active molecular scaffolds for further testing.
Creative Biolabs has long-term devoted to the development and application of membrane protein virtual drug screening. We are pleased to use our extensive experience and advanced technology to offer the best service and the most qualified products to satisfy each demand from our customers.
References
- Carpenter, K.A., et al. Deep learning and virtual drug screening. Future Med Chem. 2018;10 (21): 2557-2567.
- Wasko, M.J., et al. A role for fragment-based drug design in developing novel lead compounds for central nervous system targets. Front. Neurol. 2015; 6:197.
