Advances in Protein-Ligand Interactions: From Structure, Function to Applications

Dear Colleagues,

Proteins do not dwell in the void. Quite the opposite—their cellular environment is crowded with molecules. Likewise, many biological processes depend on the interaction between proteins and their neighborhood. They can form complexes with other proteins, small molecules, ions, nucleic acids and nearby fragments of the cell membrane. While we typically equate the word “ligand” with members of the small compound category, depending on the context, this nomenclature can be extended to the other types of complex partners as well.

The understanding and the prediction of the protein–ligand interactions (PLIs) lie at the foundation of the drug discovery process. To check whether the specific compound achieves the desired biological activity, one must perform an in vitro experiment. However, due to the large number of candidates (available from the various drug libraries), exhaustive screening in the lab is both time-consuming and prohibitively costly. Computational methods allow us to tackle this issue by narrowing the search space down to a manageable number of the most promising solutions. The ever-growing amount of chemical and biological data evokes new research opportunities, but also the need for the improvement of the PLI analysis and prediction approaches.

In this Special Issue, we collate reports on current advancements in the area of protein–ligand interaction. This includes, but is not limited to, protein surface exploration, binding site recognition, docking algorithms, molecular dynamics, de novo drug design, ADME studies, application of machine learning frameworks and the results of clinical trials.

Dr. Mateusz Banach
Guest Editor

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