Relevant Publications

The following are examples of direct application of Q-MOL protein-ligand docking and Q-MOL binding sites detection technologies for de novo in silico drug discovery:

• Virtual ligand screening of the National Cancer Institute (NCI) compound library leads to the allosteric inhibitory scaffolds of the West Nile Virus NS3 proteinase
• Dual function of Zika virus NS2B-NS3 protease
• Crystal structure of Zika virus NS2b-NS3 protease mutant binding the compound NSC86314 in the super-open conformation
• Probing of exosites leads to novel inhibitor scaffolds of HCV NS3/4A proteinase
• Novel MT1-MMP small-molecule inhibitors based on insights into hemopexin domain function in tumor growth
• Allosteric inhibitor of β-catenin selectively targets oncogenic Wnt signaling in colon cancer
• Targeting mitochondria in cancer therapy could provide a basis for the selective anti-cancer activity
• NSC-640358 acts as RXRα ligand to promote TNFα-mediated apoptosis of cancer cell
• Emerging cellular targets for influenza antiviral agents