Hotspot Analysis

Drug Design

To perform hot spot analysis, we use a specialized quantum mechanical (QM) method called Fragment Molecular Orbital (FMO) analysis. FMO analysis involves the decomposition of the ligand and protein into smaller fragments and the calculation of the interaction energy between each fragment. By analyzing the interaction energy between the ligand and the protein fragments, we can identify the novel hit compounds with high binding affinity.

Virtual Screening

Drug Design

Virtual screening involves the use of state-of-the-art computational algorithms and the QM-based method to screen large databases of molecules to identify those that have the potential to bind to a specific target of interest. By using virtual screening, we can quickly and efficiently identify potential drug candidates without the need for costly and time-consuming laboratory experiments.

Lead Optimization

Drug Design

One of the key steps in our drug design process is lead optimization, where we modify the structure of potential drug candidates to improve their properties, such as their binding affinity to the target protein. To achieve this, we use accurate free energy calculations to predict the binding affinity of lead compounds. By using the state-of-art free energy calculations, we can accurately predict the binding affinity of the modified lead compounds. This approach allows us to efficiently optimize the drug candidates for improved binding affinity and selectivity, which is essential for the success of the drug in the clinic.