Scoring functions have been widely used to assess protein–ligand binding affinity in
structure-based drug discovery. However, currently commonly used scoring functions face …

The protein–ligand scoring function plays an important role in computer-aided drug
discovery and is heavily used in virtual screening and lead optimization. In this study, we …

Empirical scoring functions to calculate binding affinities of protein–ligand complexes have
been calibrated based on experimental structure and affinity data collected from public and …

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 …

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 …

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 …

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 …

Applications in structural biology and medicinal chemistry require protein–ligand scoring
functions for two distinct tasks:(i) ranking different poses of a small molecule in a protein …

Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …

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 …