Molecular similarity is a key concept in drug discovery. It is based on the assumption that
structurally similar molecules frequently have similar properties. Assessment of similarity …

Structure comparison opens a window into the distant past of protein evolution, which has
been unreachable by sequence comparison alone. With 55000 entries in the Protein Data …

We consider the prediction of interfaces between proteins, a challenging problem with
important applications in drug discovery and design, and examine the performance of …

Last year saw a breakthrough in protein structure prediction, where the AlphaFold2 method
showed a substantial improvement in the modeling accuracy. Following the software release …

Background Protein-protein interactions are a pivotal component of many biological
processes and mediate a variety of functions. Knowing the tertiary structure of a protein …

Motivation Antibodies are a class of proteins capable of specifically recognizing and binding
to a virtually infinite number of antigens. This binding malleability makes them the most …

Proteins are important ingredients in food and feed, they are the active components of many
pharmaceutical products, and they are necessary, in the form of enzymes, for the success of …

The tertiary structures of proteins have been solved in an increasing pace in recent years. To
capitalize the enormous efforts paid for accumulating the structure data, efficient and …

Cheminformatics is the chemical field that deals with the storage, retrieval, analysis and
manipulation of an increasing volume of available chemical data, and it plays a fundamental …

With structure databases expanding at a rapid rate, the task at hand is to provide reliable
clues to their molecular function and to be able to do so on a large scale. This, however …