Over the last few decades, computer-aided drug design has emerged as a powerful
technique playing a crucial role in the development of new drug molecules. Structure-based …

Introduction: With the emergence of the 'big data'era, the biomedical research community
has great interest in exploiting publicly available chemical information for drug discovery …

The μ opioid receptor (MOR) is a prominent member of the G protein-coupled receptor family
and the molecular target of morphine and other opioid drugs. Despite the long tradition of …

Here we report the discovery of a selective inhibitor of Aurora A, a key regulator of cell
division and potential anticancer target. We used the atom category extended ligand overlap …

The Ebola virus (EBOV) has been recognised for nearly 40 years, with the most recent
EBOV outbreak being in West Africa, where it created a humanitarian crisis. Mortalities …

Utilization of computer-aided molecular discovery methods in virtual screening (VS) is a cost-
effective approach to identify novel bioactive small molecules. Unfortunately, no universal …

To evaluate the applicability of shape similarity in docking-based pose selection and virtual
screening, we participated in the CSARdock2014 benchmark exercise for identifying the …

A number of computational techniques have been proposed to expedite the process of
allosteric ligand binding site identification in inherently flexible and hence challenging drug …

Ensemble docking can be a successful virtual screening technique that addresses the
innate conformational heterogeneity of macromolecular drug targets. Yet, lacking a method …

Introduction: The almost exclusive use of only praziquantel for the treatment of
schistosomiasis has raised concerns about the possible emergence of drug-resistant …