Computational drug discovery is an effective strategy for accelerating and economizing drug
discovery and development process. Because of the dramatic increase in the availability of …

Docking is a computational technique that places a small molecule (ligand) in the binding
site of its macromolecular target (receptor) and estimates its binding affinity. This review …

In the past decades, China's computational drug design and discovery research has
experienced fast development through various novel methodologies. Application of these …

Drug-resistant bacteria was the third leading cause of death worldwide in 2019, which
sounds like a cautionary note for global public health. Therefore, developing novel …

The dramatic increase of methicillin-resistant Staphylococcus aureus (MRSA) poses a great
challenge to the treatment of Staphylococcus aureus (S. aureus) infections. Therefore, there …

The resistance of Staphylococcus aureus (S. aureus) to various antibiotics has increased
dramatically due to the misuse of antibiotics, and thus the development of new anti-infective …

Almost all the molecule docking models, using by widespread docking software, are
approximate. Approximation will make the scoring function inaccurate under some …

In its first 25 years JCAMD has been disseminating a large number of techniques aimed at
finding better medicines faster. These include genetic algorithms, COMFA, QSAR, structure …

Background Development of a fast and accurate scoring function in virtual screening
remains a hot issue in current computer-aided drug research. Different scoring functions …

Molecular docking is a Bioinformatics method based on predicting the position and
orientation of a small molecule or ligand when it is bound to a target macromolecule. This …