Reverse Virtual Screening

The reverse virtual screening method based on molecular docking has important application prospects in the field of drug target determination, new use of old drugs, and drug side effects/toxicology research. It has attracted extensive attention from researchers in the field of drug discovery. This method is the opposite of the traditional virtual screening method. For a given ligand molecule, it is necessary to select the target protein that can bind to it from the database, hence the name. The IVS method is favored by new drug developers.

Reverse Virtual Screening.Figure 1. Reverse Virtual Screening. (Zhang H.; et al.2019)

Overall solutions

Reverse Virtual Screening 2

  • Target investigation
  • Model building
  • Small molecule compound library preparation
  • Pharmacophore modeling and screening
  • Molecular docking screening
  • Manual selection

Our services

Project name Reverse Virtual Screening
Samples requirement Our reverse virtual screening requires you to provide specific requirements.
Timeline Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
Price Inquiry


CD ComputaBio use a variety of international recognized and industrial leading drug design software to provide services.

We integrate multiple methods, such as receptor-based, ligand-based, and data-based methods to obtain the most accurate screening results.

It can be added with ADMET drug-ready and molecular structure diversity filter.

Several databases have been prepared for pharmacophore screening and molecular docking.

User can specify the desired database for us to prepare.

The industry's unique integration of natural product physical molecular libraries from multiple international natural product suppliers.

Reverse Virtual Screening 3

CD ComputaBio can offer you but not limited to:

CD ComputaBio' reverse virtual screening can significantly reduce the cost and labor of the subsequent experiments. Virtual screening technology 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.


  1. Zhang H.; et al. IVS2vec: A tool of Inverse Virtual Screening based on word2vec and deep learning techniques. Methods, 2019.
* For Research Use Only.