Our comparative assessment of scoring functions (CASF) benchmark is created to provide
an objective evaluation of current scoring functions. The key idea of CASF is to compare the …

Scoring functions are often applied in combination with molecular docking methods to
predict ligand binding poses and ligand binding affinities or to identify active compounds …

In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …

Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Scoring functions are widely applied to the evaluation of protein− ligand binding in structure-
based drug design. We have conducted a comparative assessment of 16 popular scoring …

Fourteen popular scoring functions, ie, X-Score, DrugScore, five scoring functions in the
Sybyl software (D-Score, PMF-Score, G-Score, ChemScore, and F-Score), four scoring …

As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …

A major shortcoming of empirical scoring functions for protein–ligand complexes is the low
degree of correlation between predicted and experimental binding affinities, as frequently …

Scoring functions are a group of computational methods widely applied in structure-based
drug design for fast evaluation of protein–ligand interactions. To date, a whole spectrum of …

The development of new protein–ligand scoring functions using machine learning
algorithms, such as random forest, has been of significant interest. By efficiently utilizing …