Background Ligand binding site prediction from protein structure has many applications
related to elucidation of protein function and structure based drug discovery. It often …

The prediction of precise protein-ligand binding activities can accelerate drug discovery by
virtual screening-a computational technique that predicts whether a small molecule ligand is …

Empirical scoring functions based on either molecular force fields or cheminformatics
descriptors are widely used, in conjunction with molecular docking, during the early stages …

Docking scoring functions can be used to predict the strength of protein-ligand binding. It is
widely believed that training a scoring function with low-quality data is detrimental for its …

Motivation Nowadays, virtual screening (VS) plays a major role in the process of drug
development. Nonetheless, an accurate estimation of binding affinities, which is crucial at all …

Proteins participate in various essential processes in vivo via interactions with other
molecules. Identifying the residues participating in these interactions not only provides …

Predicting protein-ligand interactions using artificial intelligence (AI) models has attracted
great interest in recent years. However, data-driven AI models unequivocally suffer from a …

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

Developing new drugs is too expensive and time-consuming. Accurately predicting the
interaction between drugs and targets will likely change how the drug is discovered …

Molecular docking, given a ligand molecule and a ligand binding site (called``pocket'') on a
protein, predicting the binding mode of the protein-ligand complex, is a widely used …