Virtual Screening

Virtual Screening

The most fundamental goal in the drug design process is to determine whether a given compound will bind to a target protein and if so how strongly. Rapid developments in the fields of combinatorial chemistry and high-throughput screening (HTS) technologies have enabled large libraries of compounds to be synthesized and screened. However, synthesizing a large number of compounds is expensive and the subsequent screening experiment can still be time-consuming. As a result, computational methods are gaining increasing popularity in drug discovery. Virtual screening (VS) represents a powerful alternative strategy for identifying hit molecules from a set of compounds in a relatively short period of time, which has already become a crucial step in early-stage drug discovery.

Profacgen takes advantage of the most state-of-the-art VS techniques and software tools for hit and lead identification. The application of VS follows a typical sequence of processes with a cascade of sequential filters able to narrow down and choose a set of lead-like hits with potential biological activity. We offer both ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS) services.


Biological data are explored in order to identify known active or inactive compounds that will be used to retrieve other potentially active molecular scaffolds for experimental evaluation. LBVS methods include approaches such as similarity and substructure searching, quantitative structure-activity relationships (QSAR), pharmacophore mapping, and machine learning.


Candidate molecules are computationally docked into the three-dimensional structure of the biological target (determined either experimentally or computationally through homology modeling). These docked compounds are then ranked based on their predicted binding affinity or complementarity to the binding site, as well as other criteria. Usually only a few top-ranked compounds are selected as candidates for further experimental assays.

Computer-aided Drug Design

Profacgen provides computer-aided drug design service that enables researchers to effectively screen drug design space and identify most promising candidates. Our optimized protocol reduces the size of chemical library to be screened experimentally, increases the likelihood to find innovative hits in a faster and less expensive manner, and mitigate the risk of failure in the lead optimization process due to absorption, distribution, metabolism, excretion and toxicity deficiencies.

Our Service Advantages:

 Ligand-based and structure-based virtual screening
  Compound database containing over 10 million purchasable compounds
  Compound database compliant with predefined filtering rules
  3D pharmacophore model building
  Affinity prediction, fragment based approaches, handling of protein flexibility
  Consideration of water and solvation effects

The virtual screening protocol is highly customizable according to the specific requirements from the customers. Please do not hesitate to contact us for more details about our computer-aided drug design service.


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  •   Tel: 1-631-448-8149
  •   Fax: 1-631-938-8127
  •   45-1 Ramsey Road, Shirley, NY 11967, USA