New: Fragment map summaries and more fragment libraries

The latest Boltzmann Maps enhancements make it easier to apply insights from fragment data to chemical design.

BMaps now includes visualization of fragment map summaries for each fragment map available for a given protein. Map summaries show the highest affinity (lowest chemical potential) pose of a fragment at each site on a protein where the fragment binds.  This information is useful in identifying promising scaffold fragments or new sub-pockets to exploit.

View the list of available map summaries by clicking the Fragments tab on the left side of the BMaps page. Then click the eye icon to the left of a fragment name to see the summary map.

Image of fragment selector and summary map

The BMaps fragment simulator gained several new chemical libraries for substructure search and simulation. New libraries include the Maybridge Fragment Library and ChemDiv’s 3D Fragment Library, Current Fragment Library, and Natural-Product-Based Library.  After a library search, it is now possible to select and send multiple fragments for simulation.

Fragment search screen, including search results and fragment detail

Finally, the energy calculation and fragment simulation systems now support operations on non-standard protein residues, stapled peptides, and covalently-bound ligands.