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 …

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 …

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

Scoring functions are important components in molecular docking for structure-based drug
discovery. Traditional scoring functions, generally empirical-or force field-based, are robust …

The scoring function is one of the most important components in structure-based drug
design. Despite considerable success, accurate and rapid prediction of protein–ligand …

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 …

Scoring functions are a class of computational methods widely applied in structure-based
drug design for evaluating protein–ligand interactions. Dozens of scoring functions have …

We present DrugScore2018, a new version of the knowledge-based scoring function
DrugScore, which builds upon the same formalism used to derive DrugScore but exploits a …

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 …