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.

Structure-based Drug Design FAQs

• • Q: How can our structure-based drug design (SBDD) service help you?

    • A: Our SBDD service helps to provide reliable output that can be combined with your target, thus simplifying the validation of computer studies with the help of molecular docking and dynamic studies. These HITS can be screened based on ligand or target structure and other properties such as physicochemical properties, or in other words, molecular docking services provide molecular hits that bind to your target through protein ligand docking, protein macromolecule and protein nucleic acid docking.

  • Q: Why use Discovery Studio (DS) software?

    • A: DS software provides a full range of solutions for molecular docking, including four molecular docking programs and more than 20 molecular docking scoring functions for drug researchers to choose from. Meanwhile, DS provides a variety of analysis tools such as molecular docking non-bond interaction analysis, compound modification design functional group analysis, and analysis of non-bond heat map. It can quickly realize the virtual screening of compounds or guide the modification design of compounds.

  • Q: What to do if there is no protein crystal data?

    • We use the crystal structure to predict and optimize the binding pattern of small molecules in the protein structure and to predict the affinity of the ligand for the target protein. If crystal data are not available, we can perform homology modeling and model optimization based on the sequence information of the target and the structure of the homologous proteins