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 able to bind ...

The minima hopping algorithm (MHOP) to find global minima on potential energy surfaces is used for protein structure prediction. The energy surface of the protein is represented with an all-atom OPLS ...

Molecular replacement in X-ray crystallography is the prime method for establishing structure–activity relationships of pharmaceutically relevant molecules. Such an approach is not available for NMR.

Machine learning methods are widely used in bioinformatics and computational and systems biology. Here, we review the development of machine learning methods for protein structure prediction, one of ...