Virtual Screening

Quantum Mechanics/Chemistry in Drug Design

Structure-based Virtual Screening (SBVS)

The discovery of new pharmaceutical drugs is one of the prominent tasks in biomedical research. Traditional approach, high-throughput screening (HTS) involves blind screening of the molecules obtained from nature or synthesized in laboratories, which causes high cost and low hit rate. As a powerful alternative approach, virtual screening (VS) has been developed to identify hit molecules from a set of compounds in a relatively short period of time. It can reduce the number of compounds to be synthesized, purchased or tested, and it expands the chemical space by performing on the virtual libraries of compounds. VS has already been a crucial step in early-stage drug discovery. Recently, ultra-large VS has also become a trend by applying cloud computing and enormous collections of compounds.

Virtual screening

Figure 1. Virtual screening workflow.

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 activities. Profacgen takes advantage of the most state-of-the-art VS techniques and software tools for hit and lead identification. 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. Virtual screening services we are offering include but not limited to:

Profacgen virtual screening services enable researchers to effectively screen drug design space and identify most promising candidates. 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.