The scoring functions for protein-ligand interactions plays central roles in computational
drug design, virtual screening of chemical libraries for new lead identification, and prediction …

Predicting the binding affinities of large sets of diverse molecules against a range of
macromolecular targets is an extremely challenging task. The scoring functions that attempt …

Scoring functions play an essential role in structure-based virtual screening. They are
required to guide the docking of candidate compounds to structures of receptor binding …

In this review article, we will explore the foundations of different classes of docking and
scoring functions, their possible limitations, and their suitable application domains. We also …

The ability to rapidly assess the quality of a protein‐ligand complex in terms of its affinity is of
fundamental importance for various methods of computer‐aided drug design. While simple …

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 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 …

Accurately predicting the binding affinities of large sets of protein-ligand complexes
efficiently is a key challenge in computational biomolecular science, with applications in …

Background In structure-based drug design, binding affinity prediction remains as a
challenging goal for current scoring functions. Development of target-biased scoring …

Background Current scoring functions are not very successful in protein-ligand binding
affinity prediction albeit their popularity in structure-based drug designs. Here, we propose a …