Virtual Libraries



Drug Discovery Services

  • Experienced and qualified scientists functioning as project managers or study director
  • Independent quality unit assuring regulatory compliance
  • Methods validated per ICH GLP/GMP guidelines
  • Rigorous sample tracking and handling procedures to prevent mistakes
  • Controlled laboratory environment to prevent a whole new level of success

Virtual Libraries


A high-quality compound library plays an essential role in virtual screening campaigns. A database with different types of small molecular compounds (usually including 100,000 to 1000,000 compounds) was applied for performing virtual screening and many novel active lead compounds with a biological activity can be obtained. Therefore, diverse active conformation of the target protein needs to be involved to support the subsequent model construction and docking process. A well-designed small molecule compound library can both improve efficiency, but also save time and costs.

Fig.1 A picture of virtual screening database. (Akram, M., et al. 2015) Fig.1 A picture of virtual screening database. (Akram, M., et al. 2015)

Our Methods

BOC Sciences has developed a high-quality virtual compound database containing a set of protein targets and these structures are selected based on the following conditions:

  • Proteins are relevant to the novel drug research closely.

  • Availability of the 3D-structure of a protein.

  • Availability of the well-characterized active ligands.

Virtual Compound Database

Our virtual compound database consists of more than 2 million unique compounds, including ZINC, MDDR, ACD, NCI, etc. For each protein target, a set of active ligands are extracted from diverse public sources:

  • Structural diversity virtual libraries: Developed based on various chemical reactions and different molecular blocks of diversity of pharmaceutical-like molecules.

  • Special virtual libraries: Divided based on specific structures such as kinase, bromine domain, etc.; or specific molecular size: medium and low molecular weight.

Why Choose BOC Sciences?

  1. We have continuously updated our virtual compound libraries to meet requirement of each project.

  2. Our highly experienced drug design professionals enable to select the suitable compound library to perform virtual screening according to your specific targets.

  3. Before carrying out screening operations, we preprocess libraries to assign the proper stereochemistry, tautomeric, and protonation states.


  • Akram, M., et al. Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases. Molecules. 2015, 20: 22799-22832.

※ It should be noted that our service is only used for research.

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