The pharmaceutical industry's ability to produce new medicines is directly tied to its success
in identifying druglike molecules that target clinically relevant pathways. As a consequence …

Allosteric drug development holds promise for delivering medicines that are more selective
and less toxic than those that target orthosteric sites. To date, the discovery of allosteric …

FTMap is a computational map** server that identifies binding hot spots of
macromolecules—ie, regions of the surface with major contributions to the ligand-binding …

Pompe disease, a rare lysosomal storage disease caused by deficiency of the lysosomal
acid α-glucosidase (GAA), is characterized by glycogen accumulation, triggering severe …

Identification and size characterization of surface pockets and occluded cavities are initial
steps in protein structure-based ligand design. A new program, CAST, for automatically …

Motivation: The binding sites of proteins generally contain smaller regions that provide major
contributions to the binding free energy and hence are the prime targets in drug design …

Abstract PASS (Putative Active Sites with Spheres) is a simple computational tool that uses
geometry to characterize regions of buried volume in proteins and to identify positions likely …

The overexpression of the M2 isoform in tumor cells invokes many mechanistic questions
regarding the role of hPKM2 in tumorgenesis, as well as offers an intriguing anti-cancer …

Retromer is a multiprotein complex that trafficks cargo out of endosomes. The neuronal
retromer traffics the amyloid-precursor protein (APP) away from endosomes, a site where …

Motivation: Binding site identification is a classical problem that is important for a range of
applications, including the structure-based prediction of function, the elucidation of …