Due to abnormal immune surveillance mediated by immune checkpoints, tumor cells form immune escape and subsequently acquire the ability to proliferate indefinitely. Among this type of immune checkpoints, PD-1/PD-L1 has been recognized as an anticancer drug target for many years. So far, several monoclonal antibodies have been developed by targeting the PD-1/PD-L1 signaling pathway. Encouraging avenues of achievement in cancer treatment. Current preclinical studies have shown that small molecule compounds have better ability to inhibit tumor growth and migration than antibodies, and their biosafety is good. CD ComputaBio provide PD-L1 targeting services for clients to accelerate success in their research.
Our Services
- PD-L 1 Target Analysis
Apply target feasibility analysis throughout the target nomination and hit identification steps. In addition, each PD-L 1 protein will be performed energy optimization, hydrogen ion addition, and charge addition.
- Build Pharmacophore
Pharmacophore models are built with both 2D and 3D information for the known ligands of the PD-L1 protein with appropriate project-based techniques by using MOE, Discovery Studio, and Schrodinger software, etc. The steric and electrostatic properties of new compounds are evaluated by suitable ligand arrangements and QSAR methods.
- Virtual Screening
- Structure-based approaches encompasses
Pharmacophores are constructed based on key interactions of known modulators with binding site residues of PD-L 1, which are then used for virtual screening
- Ligand-based approaches will include
Pharmacophore-based screening, using the structures of known inhibitors to construct pharmacophore models, and then using these pharmacophore models to screen our database containing more than 40,000 compounds. Ligand shape and excluded volume will be concerned during pharmacophore model building.
- Druggability Assessment
Our technology enables structure-based evaluation studies of PD-L 1, providing additional readout on druggability when no/few drug-like compounds are known, allowing investigators to successfully predict allosteric for modulation Site, surface for PPI, and mAb binding. Our technology can also evaluate the druggability parameters of the screened candidates, such as log P, lipid-water partition coefficient, molecular weight, etc.
- Protein and Candidate Interaction Prediction
Our molecular simulation and dynamic research use a wide range of molecular dynamics software and tools with efficient and comprehensive molecular dynamics codes to analyze protein allosteric regulation, docking, structure refinement, and interaction with ligand.
Our Capabilities
In each therapeutic area, CD ComputaBio has accumulated deep expertise in discovery informatics, computational chemistry/molecular modeling, medicinal chemistry, structural biology, in vivo and in vitro pharmacology, and translational science. During the drug discovery process, our team focuses on early lead generation across various target classes and uses a wide range of techniques, including molecular screening, molecular modeling, medicinal chemistry, structural biology and computational chemistry, to identify new starting points, and then selectively through the preclinical discovery process.
Our Drug Design Strategies Targeting PD-L1
- Structure-Based Drug Design
Structure-based drug design is the design and optimization of chemical structures with the goal of identifying compounds - drug candidates that are suitable for clinical trials. It is based on knowledge of the three-dimensional structure of a drug and how its shape and charge allow it to interact with its biological target, ultimately resulting in a medical effect.
Ligand-based drug discovery starts with a single compound or group of compounds known to be potent against a target and, based on knowledge of the structure-activity relationship (SAR), designs appropriate analogs to improve potency and other important properties.
Project Sample
Our computational biology team has extensive experience in the research of PD-L1 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.
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