Antibody De Novo Design

Genetic engineering drugs, antibody engineering drugs, blood products drugs, and vaccines are common biological drugs. De novo design of antibodies binding specific epitopes could greatly accelerate discovery of therapeutics as compared to conventional immunization or synthetic library selection strategies. Computational approaches have the potential to dramatically reduce the resources required for antibody discovery while increasing success rates for challenging targets. Our AI-driven platform utilizes molecular simulation technologies to provide antibody De novo design.


Powerful drug-like antibody bio-computation (cloud/super-computing).
Modular antibody parts (MAPs) database.
Potent software platforms.
Therapeutic antibodies validation platform.

Service Details

Constructing antibody library Screening antibodies Structural modeling
  • Extracted the H1, H2, H3, L1, L2 and L3 regions of the antibody from the PDB database
  • Created CDRs library; CDR construction
  • Created germline
  • Assembled the CDR into the germline template
  • Docked antigens with the antibody library; Epitope docking
  • Sorted optimized antibodies based on interaction energy
  • Selected the best antibody based on evaluation
  • Antibody affinity modification
  • Searched template
  • Constructed an antibody backbone
  • Constructed the side chain of target protein
  • Constructed loop region
  • Created a complete antibody structure;
  • Antibody modeling
  • Synthesized the antibody sequences
  • Screening optimization
Final optimization of structure Predict anti-antibody complex structure


Antibody sequence report.
Structure analysis of specific targets (antigens).
Molecular simulation and molecular dynamics ordering.
Computational ordering of antibody library (human or specific species).
Leads with the great affinity.
Antibody library or the synthesized leads antibodies.

Work Flow



Design anti-HIV and antimicrobial peptides.
Design epitope mimics for vaccination.
Design influenza inhibitors.

Why choose us?

  • Experimental methods for the generation of therapeutic antibodies remain time consuming and cannot target a specific antigen epitope. Based on a computational framework, our team has combined AI methods to de novo design antibodies, and facilitate the development of “biologically superior” antibody drugs.
  • We can help our customers effectively reduce the total cost of antibody R&D to effectively shorten the project cycle, especially in the aspects of antibodies humanization, affinity maturation, full human antibody library design.


Online Inquiry

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