A protein found on T cells (a type of immune cell) that helps control the body's immune response. Programmed cell death protein 1 (PD-1) plays an important role in suppressing immune responses and promoting self-tolerance by regulating the activity of T cells, activating the apoptosis of antigen-specific T cells, and inhibiting the apoptosis of regulatory T cells. important role. When PD-1 binds to another protein called programmed cell death ligand 1 (PD-L1), it helps prevent T cells from killing other cells, including cancer cells. Some anticancer drugs called immune checkpoint inhibitors are used to block PD-1. When this protein is blocked, the "brakes" of the immune system are released, and the ability of T cells to kill cancer cells is enhanced.
Our Services
- PD-1 Target Analysis
We recommend network-based approaches when identifying targets for most complex diseases. This technique is used to analyze nodes and edges in various types of networks, including chemical structure and reaction networks, protein structure networks, protein-protein interaction networks, signal transduction networks, genetic interaction networks, and metabolic networks.
- Based on DNA-Encoded Library Technology (DELT) Drug Design
The technique enables grid screening within the chemical space limited by existing molecular building blocks and their compatible water reactions, increasing the number of compounds to be screened to hundreds of billions. The technique first obtains weaker binding fragments through crystallization or NMR screening, and then medicinal chemists create new hot compounds by artistically combining fragments. DELT is not only used for the discovery of hit compounds but also to achieve the goals of some special projects.
- Prediction of Physicochemical Properties and Biological Activity
Our team has developed different AI-based tools to predict compound properties, including molecular fingerprints, SMILES format, Coulomb matrices, potential energy measurements, and binding affinity of chemical molecules to Btk targets.
DELT Workflow
- PD-1 target-based library design
- Expression of PD-1 protein
- Perform affinity or covalent screening
- BI/Data Analysis/AI
- De novo synthesis of Off-DNA labeled compounds
- Activity verification and structure optimization for hit compounds
- Deliverables for library products or compounds targeting PD-1 protein
Our Capabilities
Molecular building blocks designed and synthesized by the team of CD ComputaBio have been widely used by medicinal chemists to enrich structural options, improve compound quality, expand patent space, and ultimately accelerate drug discovery. The novelty, diversity, and high quality of the molecular building blocks are guaranteed by CD ComputaBio's scientific and market demand-driven design strategies.
- Diverse virtual libraries (over 1 billion molecules) - based on diverse series of drug-like molecular building block combinations and diverse chemical reactions
- High-quality library synthesis and screening platform for efficient implementation of special project purposes
- Compounds cover millions to tens of millions of chemical spaces, and the screening results are rich in SAR information
Compound Library Design Strategies
- Diverse Compound Library
Diverse Compound Libraries are based on combinations of CD ComputaBio molecular building blocks composed of known or newly developed DNA-compatible reactions.
- Featured Compound Library
Featured compound library is mainly aimed at the targets of interest (such as PD-1, PD-L1, etc.) and targets suitable for the development of covalent inhibitors. The featured compound library with unique structural characteristics established by our experts
- DELT Compound Library
DELT compound library is characterized by more than 25 featured compound libraries, including 98 sub-libraries, with a total number of compounds exceeding 15 billion.
* For Research Use Only.
