Structure-based drug design is the design and optimization of a chemical structure with the goal of identifying a compound suitable for clinical testing-a drug candidate. Structure-based drug design (or direct drug design) relies on knowledge of the three dimensional structure of the biological target obtained through methods such as x-ray crystallography or NMR spectroscopy. If an experimental structure of a target is not available, it may be possible to create a homology model of the target based on the experimental structure of a related protein. Using the structure of the biological target, candidate drugs that are predicted to bind with high affinity and selectivity to the target may be designed using interactive graphics and the intuition of a medicinal chemist. Alternatively various automated computational procedures may be used to suggest new drug candidates.
Figure 1. Drug design cycle based on protein structure. (Christophe LMJ Verlinde, Structure ,1994)
Figure 2. Method of drug design based on protein structure. (Christophe LMJ Verlinde, Structure ,1994)
|Project name||Structure-Based Drug Design|
|Product delivery mode||The simulation results provide you with the raw data and analysis results of molecular dynamics.|
MedAI have cooperated with many universities or research institutions and can consult industry experts for their opinions and suggestions on some complex issues. Our structure-based drug design uses available data to generate hypotheses and design molecules, then synthesize the designed compounds and test them with appropriate testing methods.
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