Computer Aided Drug Design Service

Computer-aided drug design is important for new drug research. It is based on computational chemistry and is a method of designing and optimizing lead compounds through computer simulation, calculation and budgeting of the relationship between drugs and receptor biomacromolecules. Computer-aided drug design generally includes active site analysis, database search, and new drug design.

Computer Aided Drug Design Service.Figure 1. Computer Aided Drug Design Service.


  • Forward screening

It is a process of finding potential compounds based on known targets. According to the screening principle, forward screening can be divided into two categories, namely virtual screening based on molecular docking and virtual screening based on pharmacophore.

  • Reverse screening

Reverse virtual screening is a process of finding potential drug targets for a given drug or small active molecule through computational methods. On the basis of the target database, CD ComputaBio has successfully built a reverse virtual screening service platform to provide customers with compound target confirmation, drug new action research, drug toxicity and side effects research services, and provide target-related PubMed, EC, UniProt. CAS , DrugBank drug chemical information and target active site information search.

Overall solutions

Computer Aided Drug Design Service 2

  • Molecular Dynamics Simulation (MD).
  • Homology Modeling/Homology Modeling.
  • Structure-based Drug Design.
  • Fragment-based Drug Design.
  • De novo Design.
  • Multiple Targeting Design.
  • Scaffold Replacement.
  • Combinatorial Library.
  • Structure-activity relationship analysis and modeling (QSAR)

Our services

Project name Computer Aided Drug Design Service
Samples requirement Our Computer Aided Drug Design Service requires you to provide specific requirements.
Screening cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
Price Inquiry

Related Services:

CD ComputaBio' Computer Aided Drug Design Service can significantly reduce the cost and labor of the subsequent experiments. Computer Aided Drug Design Service 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.

* For Research Use Only.