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Computer-Aided Target Identification and Validation

Identifying and validating new drug targets not only provide important information for revealing the mechanism of drug action, but also have important significance for the development of new drugs, the establishment of screening models, and the discovery of lead compounds. In the big data environment, the mining and utilization of data resources have become an important way to discover drug targets. Therefore, high precision and fastest computer-aided target identification and validation is very important.

As a world leading pharmaceutical company, KDR provides professional computer-aided target identification and validation services. KDR designs sophisticated software which depend on bioinformatics, cheminformatics, molecular biology, genetics, positioning informatics. Using these software, the mechanism of action between drug and target can be revealed and the target can be explored. Beyond that, KDR also provides one-stop service so that you can commit to your research.

What is computer-aided target identification and validation?

The first key stage of nucleic acid drug research is target identification and validation. However, it takes a long time and costs a lot because of the large number of candidates. To be faster and more accurate, many silicon tools which depends on computers have been developed. They are mainly divided into sequence-based approach and structure-based approaches. Computer-aided target identification and validation is a virtual operation which use computational methods find and validate putative target form various databases. Database construction involves a wide range of necessities and possibilities, including genomics, transcriptomics, proteomics, metabolomics, etc. This is a highly collaborative approach which depends on systems biology tools and relevant computational.

Computer-Aided Target Identification and ValidationFigure 1. Various stages of drug development (YunTang et al, 2006)

Computer-Aided Target Identification and ValidationFigure 2. Virtual screening in repeated cycles (Yadav et al, 2013)

We provide but are not limited to:

  • In Silico Target Prediction

In silico prediction is a very useful tool that can screen databases in different library to predict potential nucleic acid drug targets. This virtually screening approaches include 2D similarity searches, 3D pharmacophore searches, and high throughput docking.

  • In Silico Protein Prediction

In silico protein modeling service predicts structures of target proteins. The accurate secondary and tertiarys tructure are prerequisites for structure-based drug design, function analysis.

  • In Silico Functional Analyses

In silico functional analyses combine different data sources including metabolic pathways, biomarkers, target-compound interactions, etc. to offer comprehensive information for any specific target.

Advantages of our computer-aided target identification and validation services:

  • We have a world-class team with rich experience in computer-aided target identification and validation. You'll get professional service.
  • We have many powerful silicon tools for target identification and validation. You'll get high precision results quickly.
  • We provide customized service to suit customers' specifications and support your target research.
  • We offer a one-stop service to accompany your entire research.


  1. YunTang, Weiliang, et al. New technologies in computer-aided drug design. Toward target identification and new chemical entity discovery. Drug Discovery Today: Technologies Technologies. 2006:3(3):307-313.
  2. Theodora Katsilaa, Georgios A.Spyroulias, et al. Computational approaches in target identification and drug discovery. Comput Struct Biotechnol J. 2016; 14: 177-184.
  3. Si-sheng, Ou-Yang, et al. Computational drug discovery. Acta Pharmacologica Sinica.2012:33:1131-1140.
  4. Yadav M, Singh G. Virtual screening of ligand molecules for target protein CYP26A1 by using AutoDock-Vina. Int J Innov Res Sci Eng Technol, 2013, 2: 4915-20.

*For Research Use Only. Not for use in diagnostic procedures.

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