• Nucleic Acid-Based Drug Design


    Nucleic acid-based therapeutics is a rapidly expanding category of drugs that the potential to change the standard of care for many diseases, since these drugs can target previously undruggable pathways...

  • Binary Star

     We provide services and new ideas for drug discovery and computational chemistry projects around the world.

  • Protein-Based Drug Design

    Targeting therapeutic proteins

    Targeting GPCRs, Enzymes, and other key therapeutic proteins

Computer-Aided Drug Design

Target Identification

Target Identification

Binary Star provides hit to lead service to help you determine the effects, biophysical characters, structure-activity relationship (SAR), and the mechanism of actions (MOA) of compounds from our highly professional medicinal chemists. We use the state of the art free energy methods (e.g., free energy perturbation, FEP) to optimize the top hits.

Experimentally determined structures of targets (e.g., proteins, DNA, RNA) are usually accessible from sources such as RSCB protein data bank (PDB). However, these experimentally determined structures need to be carefully prepared and validated for molecular modeling and simulations. Target preparation includes modeling of missing loops and atoms…

Hit to Lead

Hit to Lead

Hit Identification

Hit Identification

We apply a range of machine learning algorithms, including but not limited to supervised learning, unsupervised learning, reinforcement learning and deep learning, as well as big data engineering, data visualization and interpretation, to provide insights into problems related to data science and artificial intelligence.

Hit identification is the most critical step to identify compounds able to interact with the fully validated target. Binary Star utilized different in silico strategies and protocols to identify top hits. Our protocol includes ultra-large virtual screening, ADMET predictions, molecular dynamics simulations, binding affinity predictions and more…

Machine Learning

Machine Learning

    news #01
    February 6, 2023/

    Pleased to share that the Binary Star team has been successful in the first phase of the CACHE#3 challenge. This…

    news #03
    January 12, 2023/

    Our paper on statistical analysis and Quantum Chemical Calculation on RNA base stacks is now available on JCIM website. This…

    news #02
    December 8, 2022/

    Our computational work on the interaction of Guanidinium salts with proteins is now available on PCCP’s website. This work will…

    Our Partners