February 6, 2023/
Pleased to share that the Binary Star team has been successful in the first phase of the CACHE#3 challenge. This…
Computer-Aided Drug Design
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…
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…
News
January 12, 2023/
Our paper on statistical analysis and Quantum Chemical Calculation on RNA base stacks is now available on JCIM website. This…
December 8, 2022/
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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