CD3 (cluster of differentiation 3) is a protein complex and T cell co-receptor involved in the activation of cytotoxic T cells (CD8+ naive T cells) and T helper cells (CD4+ naive T cells). It consists of four different chains. In mammals, this complex contains one CD3γ chain, one CD3δ chain, and two CD3ε chains. These chains bind to the T cell receptor (TCR) and CD3-zeta (ζ chain) to generate activation signals in T lymphocytes. TCR, CD3-zeta and other CD3 molecules together make up the TCR complex. CD3 is mainly used as a drug target in cancer research. Because CD3 is required for T cell activation, CD3 can be a target for the efficacy of immunosuppressive therapy in type 1 diabetes and other autoimmune diseases.

Our Services

• Structural Bioinformatics

CD ComputaBio's structural bioinformatics is the 3D analysis and prediction of biological macromolecules such as protein, RNA, and DNA. Our team combines empirically solved structures and computer models to perform global folding and local motif comparisons, molecular folding, and structure/function correlation analysis of macromolecular 3D structures.

• Multiple sequence and structure alignment
• Annotate 3D properties to sequences
• Create and search protein family databases
• Analysis of conserved residues
• Generating a phylogenetic tree of clusters
• Antibody and TCR structure database support

• Cheminformatics and QSAR

CD ComputaBio is an innovative leader in web-based cheminformatics and bioinformatics solutions for small molecules and biologics. We build QSAR models based on the correlations between various bioactive features and some specific structural features.

• 400+ 2D and 3D molecular descriptors
• pKa prediction and prototype generation
• Linear QSAR/QSPR
• Bayesian classification/machine learning
• Key combination library design
• Chemical similarity, diversity, and clustering

• CD3 Inhibitors Design

Our team combines de novo drug design and structural modification of antibodies that have been found to be active, as well as artificial intelligence technology for the discovery and design of CD3 small molecule inhibitors. The goal of this AI-driven technology is to generate new molecular structures with desired pharmacological properties.

• Ligand-based molecular generation
• Target-based molecular generation
• Fragment-based molecular generation

Our Capabilities

CD ComputaBio's artificial intelligence framework transition platform is jointly designed and developed by CD ComputaBio's computational science team and a top Internet company. It can quickly generate a series of novel compound collections based on existing reference compounds, and cooperate with subsequent self-built virtual compounds. The screening, 3D-CNN docking re-scoring, and ADMET prediction platform enable rapid molecular evaluation, ranking, and candidate compounds.

Our Drug Discovery Platform

We have a general platform for chemists, and our main business covers small molecules, antibodies, peptides, biological products, and macromolecules. We have an integrated programming environment and can provide the listed services.

• 3D molecular visualization
• Easy-to-use graphical interface
• Active site detection and analysis
• Molecular Surface and Electron Density
• Visualize non-bonded interactions
• Publication-quality images and movies
• GPU-accelerated 3D stereoscopic graphics
• Mixing virtual reality and 3D printing

• Antibody and biologics design
• Structure-based protein engineering
• Assess liabilities and developability
• High-throughput antibody modeling
• Protein docking and epitope mapping
• Model ADCs and fusion proteins

• Protein, peptide, DNA/RNA modeling
• Visualize proteins, patches, and interfaces
• Building DNA/RNA Models
• Explore mutations and rotamers
• Molecular dynamics simulation
• Loop/Linker Search and Sampling
• List unnatural peptide libraries
• Structure-Based peptide design
• Fragment-based discovery