Computational docking is the prediction or modeling of the three-dimensional structure of a
biomolecular complex, starting from the structures of the individual molecules in their free …

With the amount of genetic information available, a lot of attention has focused on systems
biology, in particular biomolecular interactions. Considering the huge number of such …

Abstract The HDOCK server (http://hdock. phys. hust. edu. cn/) is a highly integrated suite of
homology search, template-based modeling, structure prediction, macromolecular docking …

Computational docking can be used to predict bound conformations and free energies of
binding for small-molecule ligands to macromolecular targets. Docking is widely used for the …

Most life science processes involve, at the atomic scale, recognition between two molecules.
The prediction of such interactions at the molecular level, by so-called docking software, is a …

Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …

Here, we describe two freely available web servers for molecular docking. The PatchDock
method performs structure prediction of protein–protein and protein–small molecule …

Computational methods, applied at the early stages of the drug design process, use current
technology to provide valuable insights into the understanding of chemical systems in a …

Structural details of protein–protein interactions are invaluable for understanding and
deciphering biological mechanisms. Computational docking methods aim to predict the …

Abstract The CAPRI experiment (Critical Assessment of Predicted Interactions) simulates
realistic and diverse docking challenges, each case having specific properties that may be …