The number of target molecules for pharmacological action has substantially risen with the completion of the Human Genome Project, the quick advancement of proteomics, and the finding of a huge number of genes involved in human diseases. At the same time, computer technology has greatly advanced computer-aided medication design in recent years.
Our company uses faster and more effective computational biology and molecular modeling services to support early drug development. This reduces the workload of drug researchers, lowers drug development costs, and shortens drug development cycles.
Service Overview
The general principle behind this service is to first determine the structure of the receptor macromolecule's binding site using methods like X-single crystal diffraction, etc., and then use molecular simulation software to analyze the structural properties of the binding site, such as electrostatic field, hydrophobic field, hydrogen bonding, and other details about the distribution of the site of action. Then, we synthesize and analyze the biological activity of compounds whose molecular shape and physicochemical features match the receptor site of action using database search or new drug molecule design approaches. New lead compounds may be found after multiple cycles.
Our company's computer-aided drug design typically includes active site analysis, database search, and new drug design. Depending on whether the receptor structure is known, the services can be divided into direct drug design and indirect drug design.
Our Approach
Forward screening
According to the principle of screening, forward screening can be divided into two categories, namely molecular docking-based virtual screening and pharmacological group-based virtual screening.
Reverse screening
Reverse virtual screening refers to finding potential drug targets for a given drug or small molecule active substance through computational methods. Using our reverse virtual screening platform, we can provide customers with compound target confirmation, drug novel action studies, drug toxic side effects studies, among other services.
Fig.1 Comparison of forward and reverse chemical screening. (Serrano M, et al. 2015)
Research Capabilities
Our computational biology and molecular modeling capabilities include:
- Structure-Based Drug Design (SBDD).
- New drug design.
- Virtual computer selection.
- Quantitative structure-activity relationships.
- Absorption, distribution, metabolism, excretion and toxicity (ADMET) characterization.
- Fragment-based Drug Design (FBDD).
a. Molecular fragment libraries by Our company
b. Centralized libraries based on commercial molecular fragment libraries
c. X-ray-based molecular fragment selection
d. Novel molecular backbone based on the crystal structure - Measurement of intermolecular interaction forces.
a. Selection of antibodies and biological drugs
b. Screening of chemical drugs, small molecule drugs, and natural drugs
c. Characterization of antibody biologic drugs
d. Characterization of chemical, small molecule, and natural drugs
Overall Solutions
| Project Name | Computational Biology and Molecular Model Construction |
| Service Options | |
| Deliverables | Original images and raw data.
A complete experimental report, including experimental materials, experimental procedures, and experimental results. |
| Cycle | Decide according to your needs. |
If you are looking for smarter, higher quality solutions that incorporate best practices, please feel free to contact us.
Reference
- Serrano M, et al. (2015). "Considerations for Designing Chemical Screening Strategies in Plant Biology." Frontiers in Plant Science. 6(131).
Related Services
It should be noted that our service is only used for research, not for clinical use.
