Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …

Abstract The HDOCK server (http://hdock. phys. hust. edu. cn/) is a highly integrated suite of
homology search, template-based modeling, structure prediction, macromolecular docking …

Fragment-based drug discovery (FBDD) is a powerful method to develop potent small-
molecule compounds starting from fragments binding weakly to targets. As FBDD exhibits …

We present a supercomputer-driven pipeline for in silico drug discovery using enhanced
sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use …

The new coronavirus SARS-COV-2, which emerged in late 2019 from Wuhan city of China
was regarded as causing agent of the COVID-19 pandemic. The primary protease which is …

ABSTRACT Background Protein-protein interactions (PPIs) are intriguing targets for
designing novel small-molecule inhibitors. The role of PPIs in various infectious and …

It has been noticed that the efficiency of drug development has been decreasing in the past
few decades. To overcome the situation, protein–protein interactions (PPIs) have been …

H7N9, a novel strain of avian origin influenza was the first recorded incidence where a
human was transited by a N9 type influenza virus. Effective vaccination against influenza A …

The paradigm of “drug-like-ness” dramatically altered the behavior of the medicinal
chemistry community for a long time. In recent years, scientists have empirically found a …