Structure-based Drug Design

The drug design service we provide needs to meet the following conditions. Molecular docking is mainly used to determine the optimal position and orientation of small molecules in protein targets. Although the success of this method depends on the target and software, it is also associated with poor binding affinity. The quality of protein-ligand interaction can be expressed to some extent by ligand efficiency (Ligand efficiency, LE), that is, the average binding energy of each ligand's non-hydrogen atom. However, most studies of molecular docking predictions favor molecular binding to protein targets with detectable affinity and usable crystal structure.

Figure 1. The whole process of drug design

Our simulation services

We provide structure-based drug design service that meet the following conditions:

• Excellent steric and electronic complementarity to the target biomacromolecule is required.
• A fair amount of hydrophobic surface should be buried in the complex for tight binding.
• Sufficient conformational rigidity is essential to ensure that the loss of entropy upon ligand binding is acceptable.
• At least three additional criteria have to be taken into account in the drug design cycle.
• Chemical stability.
• Sufficient solubility in water for inhibition tests and structural studies.
• Ease of synthesis, including the avoidance of chiral centers and of 'dead-end leads' (i.e. compounds which are synthetically not easily amenable to many variations).

Our advantage

• Computer aided drug design save a lot of labor costs.
• Short calculation period and fast speed.
• The funds required are far less than biological or chemical experiments.
• High calculation accuracy.

Related services

• Fragment-based Drug Design
• De novo Design
• Multiple Targeting Design

CD ComputaBio is a professional and efficient team. Our experts have professional knowledge background and have cooperated with many well-known companies many times. Treating customers' projects CD ComputaBio is racing against time, mission must be reached, efficient and timely delivery of tasks, customer satisfaction and trust. If you have drug design needs, please feel free to contact us.