With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

As larger macromolecular structures become available, there is a growing need to
understand their 'internal'volumes—such as deep clefts, channels and cavities—as these …

When a protein's function cannot be experimentally determined, it can often be inferred from
sequence similarity. Should this process fail, analysis of the protein structure can provide …

In this article we introduce a new method for the identification and the accurate
characterization of protein surface cavities. The method is encoded in the program SCREEN …

Proteins are the most essential and versatile macromolecules of life, and the knowledge of
their functions is a crucial link in the development of new drugs, better crops, and even the …

In 1970, at a time when structural information of one atom was stored on a single punched
card, the crystallographers Helen M. Berman, Edgar Meyer, and Gerson Cohen began …

The ever increasing number of protein structures determined by structural genomic projects
has spurred much interest in the development of methods for structure-based function …

Quantification of local similarity between protein 3D structures is a promising tool in
computer-aided drug design and prediction of biological function. Over the last ten years …

Background Sequence similarity to characterized proteins provides testable functional
hypotheses for less than 50% of the proteins identified by genome sequencing projects. With …