A major feature of Alzheimer's disease is the aggregation of beta-amyloid (Aβ) into insoluble amyloid plaques. Aβ oligomers are formed by the aggregation of amorphous Aβ monomers into structures rich in β-sheets under pathological conditions. After the formation of oligomers, they gradually aggregate to form fibrous plaques with very low solubility, and there is increasing evidence that low molecular weight oligomers are the main pathogens of Alzheimer's disease. Over the years, researchers have been working hard to find effective small molecules or short peptides that can interfere with the formation of Aβ aggregates, thereby reducing its neurotoxicity. Such inhibitors are non-peptidyl bifunctional Aβ aggregation inhibitors capable of binding protein chaperones and Aβ to inhibit the self-assembly of Aβ.
Our Services
- Target Analysis
Our team uses a variety of technical means to analyze the Aβ target structure. The target structure information can be used in many aspects of drug discovery, such as target selection, hit recognition and optimization, rational design and reconstruction of biological macromolecular structure to optimize its draggability.
- 3D-QSAR
3D-QSAR (Pharmacophore) refers to the "pharmacodynamic characteristic element" in the active molecule that plays an important role in the activity and its spatial arrangement. We collect bioactive compounds for 3D-QSAR analysis. The 3D-QSAR method is one of the most commonly used and effective molecular design methods.
- Combined mode forecast
Investigate/predict key functional group information for interactions between active small molecules and biological macromolecules to guide complex engineering.
- High throughput virtual screening
Quickly find potentially active small molecules from chemical databases, saving experimental costs and improving hit rates. It can be used as an efficient enrichment filtering method before molecular docking.
- AI-based Molecular Generation
Generate billions/millions of molecular structures in a short time according to your requirements. We offer randomly generated drug-like molecules or those based on special structures.
- Ligand-based molecular generation
- Randomly generated drug-like molecules
- Generation of drug-like molecules based on special structures
- Target-based molecular generation
- Binding pocket search
- Generate molecules from target structures
- Fragment-based Molecular Generation
Our Capabilities
The CD ComputaBio team provides expert services to make your structure-based drug design programs more efficient, faster, and less expensive. We'll put our software to work for you and take the opportunity to interact closely with you and your team and to execute and deliver results for your drug discovery projects. Ultimately, our priority is to ensure that we have an ongoing, open dialogue with our clients to understand and act on their specific research needs and goals.
Our Strategies for Molecular Simulation and Dynamic
- Protein-Ligand Simulation and Dynamics
Modeling any docked complex is an approach to characterize protein-ligand binding and unbinding based on molecular simulations and dynamics.
- Bi-phasic Simulations and Dynamics
It involves the process of constructing heterogeneous biphasic systems with the help of kinetic studies and calculations.
- Umbrella Sampling Simulation and Dynamics
For systems that change systematically, umbrella sampling can be used. Umbrella sampling simulations can increase the sampling space and capture the dynamic process of protein changes.
Project Sample
Our computational biology team has extensive experience in the research of Aβ targets. The following is a small snapshot of our research process for reference only. For details, please feel free to consult our professional team.
* For Research Use Only.
