Advanced Computational Techniques for Drug Discovery
Computer-Aided Drug Design
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TARGET IDENTIFICATION
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…
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HIT IDENTIFICATION
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…
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HIT TO LEAD
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.
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MACHINE LEARNING
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.
Cutting-Edge Drug Design Strategies
Innovative Approaches in Targeting DNA, RNA, and Proteins
In the realm of modern medicine, advanced drug design strategies are paving the way for groundbreaking treatments. By focusing on nucleic acids and therapeutic proteins, these innovative approaches are unlocking new potential in targeting complex diseases.
NUCLEIC ACID-BASED DRUG DESIGN TARGETING DNA/RNA
Nucleic acid-based therapeutics represent a rapidly expanding category of drugs that have the potential to change the standard of care for many diseases. These drugs can target previously undruggable pathways, offering new hope for effective treatments.
Binary Star
At Binary Star, we provide services and new ideas for drug discovery and computational chemistry projects around the world. Our expertise and innovative solutions are driving advancements in the field, helping to bring new therapies to market.
Protein-Based Drug Design: Targeting Therapeutic Proteins
Protein-based drug design focuses on targeting key therapeutic proteins such as GPCRs and enzymes. This approach is crucial for developing drugs that can modulate these proteins' functions, providing effective treatments for a variety of diseases.
NEWS
- news
Pleased to share that the Binary Star team has been successful in the first phase of the CACHE#3 challenge. This…
Our paper on statistical analysis and Quantum Chemical Calculation on RNA base stacks is now available on JCIM website. This…
Our computational work on the interaction of Guanidinium salts with proteins is now available on PCCP’s website. This work will…
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