CD20 is a transmembrane protein with no known natural ligands whose function is to achieve optimal B-cell immune responses, especially against T-independent antigens. CD20 is a cell surface tetraspan receptor expressed only on B lymphocytes. Immunohistochemistry can be used to determine the presence of CD20 on cells in histological tissue sections. Because CD20 is still present in the cells of most B-cell tumors and not in other similar T-cell tumors, it can be used to diagnose diseases such as B-cell lymphomas and leukemias, making it an attractive target for cancer chemotherapy point. CD20 is the target of the monoclonal antibodies’ rituximab, ocrelizumab, obinutuzumab, ofatumumab, ibritumomab tiuxetan, tositumomab, and ublituximab, which are active drugs in the treatment of all B-cell lymphomas, leukemias, and B-cell-mediated autoimmune diseases.

Our Services

• Target Analysis

Our scientists use a variety of imaging techniques to look at the molecule in three dimensions to understand how CD20 is assembled and how it interacts with existing inhibitors.

• Plot electron density and difference maps
• Display lattice and contacts
• Water level forecast
• Electron density-guided docking
• Create an aligned protein family database
• Homology modeling for molecular replacement
• Health check of protein structure

• Bioinformatics Analysis
• Binding free energy

Predicting the binding free energy of ligands to macromolecules has great practical value in drug discovery. We offer binding free energy analysis and decomposition free energy analysis. We provide a one-stop shop for this forecast.

• Bio-related simulation

We provide molecular docking, molecular surface calculation, biological enzyme catalysis calculation, protein interaction analysis, and transmembrane transport mechanism calculation, etc.

• Force field for MD

Force fields describe the interactions between molecules in molecular dynamics simulations. We can get an accurate force field for the user. We support CHARMM force fields, Amber force fields, and GROMOS force fields, etc.

• Hit to Lead Optimization

Hit-to-lead optimization makes extensive use of structure-based and ligand-based methods. We offer rapid analysis of hits obtained by high-throughput screening (HTS), chemical spatial visualization, and in silico analysis of hits obtained:

• ADMET optimization
• Scaffolding jump

Our Capabilities

CD ComputaBio is a computational biology CRO company focused on target-based modeling to replicate the anatomy and pathophysiology of human disease or biomarker-level structure and dynamics are fundamental units for exploring the functional mechanisms of biological macromolecules. We provide analytical dynamics simulation research services. Molecular dynamics is a powerful tool for studying the conformation, function and structural integrity of protein targets. It can calculate atomic structure in detail, including radial distribution function, bond angle distribution, coordination number distribution, principal component analysis and other structural features.

Our Screening Libraries

CD ComputaBio can provide more than 150 compound libraries, including biological activity screening libraries, diversity compound libraries, and virtual screening databases. These libraries contain over 10 million available compounds. What's more, each compound has validated bioactivity data and/or physicochemical properties.

• Bioactivity Screening Libraries

Our ready-to-use bioactive compound library contains over 15,000 small molecules with proven biological and pharmacological activity.

• Diversity Compound Libraries

The representative diversity set consists of the 40K Diversity Library (40,000 compounds) and the 5K scaffolding library (5,000 compounds).

• Virtual Screening Database

We have more than 20 compound libraries, including 7.5 million screening compounds with unusual structures and unique properties.

Project Sample

Our computational biology team has extensive experience in the research of CD20 targets. The following is a small snapshot of our research process for reference only. For details, please feel free to consult our professional team.