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 …

Background In recent years, since the molecular docking technique can greatly improve the
efficiency and reduce the research cost, it has become a key tool in computer-assisted drug …

The last few years have seen the development of numerous deep learning-based protein–
ligand docking methods. They offer huge promise in terms of speed and accuracy. However …

Homology modelling has matured into an important technique in structural biology,
significantly contributing to narrowing the gap between known protein sequences and …

The main protease of SARS-CoV-2 is one of the important targets to design and develop
antiviral drugs. In this study, we have selected 40 antiviral phytochemicals to find out the …

Abstract Purpose Huashi Baidu formula (HSBDF) was developed to treat the patients with
severe COVID-19 in China. The purpose of this study was to explore its active compounds …

NIMA related Kinases (NEK7) plays an important role in spindle assembly and mitotic
division of the cell. Over expression of NEK7 leads to the progression of different cancers …

Curcumin is a compound isolated from turmeric, a plant known for its medicinal use.
Recently, there is a growing interest in the medical community in identifying novel, low-cost …

Drug-resistant bacteria pose a serious threat to human health worldwide. Current antibiotics
are losing efficacy and new antimicrobial agents are urgently needed. Living organisms are …

Experimental drug development is time-consuming, expensive and limited to a relatively
small number of targets. However, recent studies show that repositioning of existing drugs …