Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …

Computer-aided drug design techniques are today largely applied in medicinal chemistry. In
particular, receptor-based virtual screening (VS) studies, in which molecular docking …

Cyclin-dependent kinase 5 (Cdk5) is an atypical proline-directed serine/threonine protein
kinase well-characterized for its role in the central nervous system rather than in the cell …

Scoring functions (SFs) based on complex machine learning (ML) algorithms have gradually
emerged as a promising alternative to overcome the weaknesses of classical SFs. However …

Molecular docking is one of the most widely used computational tools in structure-based
drug design and is critically dependent on accuracy and robustness of the scoring function …

Pin1 is a pivotal player in interactions with a diverse array of phosphorylated proteins closely
linked to critical processes such as carcinogenesis and tumor suppression. Its axial role in …

Worldwide cancer is the second cause of death exceeded only by cardiovascular diseases
[1]. Ovarian cancer is the fifth cause of death in women and the principal of gynaecological …

Mycobacterial resistance is a rapidly increasing phenomenon requiring the identification of
new drugs effective against multidrug-resistant pathogens. The inhibition of protein tyrosine …

The peptidyl-prolyl cis/trans isomerase Pin1 positively regulates numerous cancer-driving
pathways, and it is overexpressed in several malignancies, including high-grade serous …

The peptidyl-prolyl cis/trans isomerase NIMA-interaction 1 (Pin1) catalyzes the transition of
the proline ring from the cis to trans conformation, resulting in conformational and functional …