Discovery Biology Services
Computer-Aided Drug Design

Computer-aided drug design (CADD) is dedicated to the application of various computer simulation techniques to accelerate drug discovery and design processes, and combines with chemical and biological experiments to drive drug development programs more efficiently. Based on physics, structural chemistry, pharmaceutical chemistry, biochemistry, molecular biology and other disciplines, and based on the theory of quantum chemistry and molecular mechanics, it has developed structure-based drug design with the help of computer numerical calculation and logical judgment, database, graphics, artificial intelligence and other processing technologies.

  1. Computational Chemistry Technology
     

    Computational chemistry technology mainly provides computational guidance and assistance for small molecule chemical drug design. Computational chemistry can provide simulation analysis from target analysis, high-throughput screening analysis, hits discovery, lead compound discovery and lead compound optimization to druggability prediction. The team consists of several computational chemists with pharmaceutical experience, using various advanced computational chemistry tools to complete the one-stop service of design, screening and optimization of compounds.

     

    Potential binding site prediction:

     

     

     

    Virtual screening Process:

     

     

    Shape Screening/Pharmacophore models:

     

     

     

    Fragment Linking and Evolution:

     

    Library enumeration:

     

    ADMET Predictions:

     

     

    Molecular Dynamics (MD) and Monte Carlo (MC) Simulation:

     

     

    Free Energy Perturbation (FEP) Calculations:

     

  2. Computational Biology Technology
     

    Computational biology technology provides computational guidance and assistance for the design of biological macromolecular drugs, such as peptides, protein drugs, nucleic acid drugs and antibodies. Based on the structure, computational tools can predict the binding between macromolecules and targets and help design and retrofit macromolecular drugs. For antibody drugs, computational tools can serve for antibody humanization, affinity maturation, and property prediction, greatly reducing the cost of antibody design in traditional laboratories and shortening the development time.

     

    Antibody humanization workflow:

     

    Affinity maturation:

     

    Software:

Technology and Platform