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 …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

Scoring functions are essential for modern in silico drug discovery. However, the accurate
prediction of binding affinity by scoring functions remains a challenging task. The …

The interplay between life sciences and advancing technology drives a continuous cycle of
chemical data growth; these data are most often stored in open or partially open databases …

Automated molecular docking aims at predicting the possible interactions between two
molecules. This method has proven useful in medicinal chemistry and drug discovery …

El acoplamiento molecular automatizado tiene como objetivo proponer un modelo de unión
entre dos moléculas. Este método ha sido útil en química farmacéutica y en el …

Protein–ligand binding affinity (PLBA) prediction is the fundamental task in drug discovery.
Recently, various deep learning-based models predict binding affinity by incorporating the …

Virtual screening-based approaches to discover initial hit and lead compounds have the
potential to reduce both the cost and time of early drug discovery stages, as well as to find …

Scoring functions are routinely deployed in structure-based drug design to quantify the
potential for protein–ligand (PL) complex formation. Here, we present a new scoring function …

Ion channels play important roles in fundamental biological processes, such as electric
signaling in cells, muscle contraction, hormone secretion, and regulation of the immune …