Molecular docking is a widely used method to predict the binding modes of small-molecule
ligands to the target binding site. However, it remains a challenge to identify the correct …

Computational approaches, including physics-and knowledge-based methods, have
commonly been used to determine the ligand-binding affinity toward SARS-CoV-2 main …

As an important theoretical computation method in computer-aided drug design, molecular
docking has significantly shifted the paradigm of drug discovery. As one of the open-source …

Alzheimer's disease (AD) has been associated with the hallmark features of cholinergic
dysfunction, amyloid beta (Aβ) aggregation and impaired synaptic transmission, which …

Acetylcholinesterase (AChE) is one of the most important drug targets for Alzheimer's
disease (AD) treatment. In this work, a machine learning model was trained to rapidly and …

Abstract Ethnopharmacological relevance Dioscorea nipponica Makino as a Chinese folk
medicine has been used for the treatment of chronic bronchitis, cough, and asthma. Several …

Anthocyanins, which belong to the flavonoid group, are commonly found in the organs of
plants native to South and Central America. However, these pigments are unstable under …

Inhibiting the biological activity of SARS-CoV-2 Mpro can prevent viral replication. In this
context, a hybrid approach using knowledge-and physics-based methods was proposed to …

Inhibitors blocking the PD-1/PD-L1 immune checkpoint demonstrate impressive anti-tumor
immunity, and small molecule inhibitors disclosed by the Bristol-Myers Squibb (BMS) …

Targeting acetylcholinesterase is one of the most important strategies for developing
therapeutics against Alzheimer's disease. In this work, we have employed a new approach …