De Novo Design

NCE (new chemical entities) is strictly protected by patents and has substantial economic benefits. At present, major pharmaceutical companies in the world are committed to the research and development of NCE. De novo drug design technology is one of the CADD technologies applicable to NCE research and development. It is a drug molecule design method based on the three-dimensional structure of the receptor. This technology analyzes the target molecule's active site and constructs a drug molecule that matches the active site.

Process of our De novo Design services


Analyze the active site of the target to determine the distribution of active sites, potential fields and key functional residues.


Use different strategies to put the basic building blocks into the active site and generate completed new molecules.


Calculate the binding energy of new molecules and receptor molecules to predict biological activity.

Our simulation services

Project name De novo Design
Samples requirement Our de novo design service requires you to provide specific drug screening requirements.
Timeline Decide according to your needs.
Deliverables We provide you with raw data and calculation result analysis service.
Price Inquiry


The advantage of the de novo design technology is to provide new ideas for the development of new drugs, make full use of the structural information of known compounds, and to a certain extent avoid the waste of research and development resources and accelerate the speed of new drug development. It has strong feasibility and broad development prospects, and may become an important tool for new drug research and development.

De novo Design

Popular strategies for protein engineering:

  • Rational design
  • De novo design
  • Directed evolution
  • Semi-rational design

Applications of De novo Design

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

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.

* For Research Use Only.