Solutions Case Studies
Download DocumentSeeking a SARS cure
Chinese researchers harness MDL content in virtual screening approach
Dr. Hualiang Jiang and his group at the Drug Discovery and Design Center (DDDC) in Shanghai used multiple approaches including computational chemistry and biology, computer-aided drug design, organic chemistry, and molecular and structural biology to find several small molecules active against SARS (Severe Acute Respiratory Syndrome).
Dr. Jiang derived from docking experiments the characteristics a molecule should have in order to bind to the SARS-CoV 3CLpro protein. He then screened the MDL® Comprehensive Medicinal Chemistry (CMC) database for candidates using a virtual screening strategy.
"We had an intuition that screening the existing drugs was a short cut for discovering anti-SARS drugs," said Prof. Jiang. "However, collecting all of the existing drug samples and screening them one by one is impractical. So we screened the CMC database by using a virtual screening approach to find more focused clues, which worked very well."
The CMC database, originally developed in cooperation with Pergamon Press (acquired by Elsevier in 1992), contains structural information for more than 8,400 existing drugs. Derived from the Drug Compendium in Pergamon’s Comprehensive Medicinal Chemistry, it provides 3D models and important biochemical properties including drug class, logP and pKa values for pharmaceutical compounds.
"We wanted to find a compound that is a known drug and identify whether its use could be extended as an anti-SARS compound," said Prof. Jiang. "We chose to use the CMC database because it contains thousands of drugs as well as information on their biochemical and physical properties".
To read the complete case study, click the Download Document link near the top of this article.
