Hypermatrix size 2x2 blocks, block size 2x2 elements

Hypermatrix size 2x2 blocks, block size 2x2 elements

Hypermatrix size 2x2 blocks, block size 2x2 elements

Hypermatrix size 2x2 blocks, block size 2x2 elements

Hypermatrix size 2x2 blocks, block size 2x2 elements

Fragment-based virtual screening with docking and pose scoring

Dock a compound library against a target protein with rDock and validate the poses generated against a reference fragment using SuCOS to compare the feature overlap. Poses are filtered by a user-specified SuCOS threshold.

A list of fragments should be specified which will be used to define the cavity for docking, using the 'Frankenstein ligand' technique. For more details, please see https://www.informaticsmatters.com/blog/2018/11/23/cavities-and-frankenstein-molecules.html ...

Hypermatrix size 2x2 blocks, block size 2x2 elements