Target Prediction Service

Target prediction uses a particular calculation method to predict the potential target or pharmacological effects of a compound. Traditional methods include those based on direction docking and calculating similarity based on the molecular fingerprint. The reverse docking technique relies on the protein's crystal structure. But due to the inaccuracy of the scoring function, the current prediction accuracy is low. The similarity method based on molecular fingerprints is widely used due to the fast calculation speed. Because only the topological structure is considered while ignoring the three-dimensional nature, its accuracy needs to be improved. Therefore, a highly accurate method for predicting drug targets is urgently needed.

Overall solutions

A method for predicting drug targets includes the following steps:

Target Prediction Service 1

  • Establish a database and store the data of drug targets and their corresponding ligands in the database;
  • Generate a three-dimensional conformation of the molecular structure of the ligand in Step 1 according to the molecular force field;
  • Edit the chemical structure of the molecule to be predicted;
  • Generate a three-dimensional conformation for the molecule to be predicted in Step 3 according to the molecular force field corresponding to Step 2;
  • Analyze the three-dimensional conformation of the molecule to be predicted and the three-dimensional conformation of the ligand molecular structure in the database;
  • The matching degree is calculated according to the analysis result, and the data of the drug target corresponding to the ligand whose matching degree exceeds the preset threshold is outputted to obtain the drug target list of the molecule to be predicted.

Our services

Project name Target Prediction Service
Samples requirements Our target prediction service requires you to provide specific requirements.
Screening cycle Decide according to your needs.
Service including We provide you with raw data and analysis service.
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Target Prediction Service 2

  • Use of developed compounds.
  • New use of old medicine.
  • Anticipate toxicity/side effects and detect risks as early as possible.
  • Multi-objective optimization: optimize drug target selectivity.
  • Multi-target drug development.
  • Predict the targets of natural products and understand the mechanism of action.

Related Services:

CD ComputaBio' target prediction service can significantly increase the hit rate of lead compounds and reduce the cost of later experimental screening. The treatment of water molecules is critical and needs to be handled correctly. CD ComputaBio can help you understand the role of water molecules in ligand-receptor interactions and make decisions. Our services is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

* It should be noted that our service is only used for research, not for clinical use.

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