Mining the Protein Data Bank to inspire fragment library design.
The fragment approach has emerged as a method of choice for drug design, as it allows difficult therapeutic targets to be addressed.
The fragment approach has emerged as a method of choice for drug design, as it allows difficult therapeutic targets to be addressed.
The Protein Data Bank (PDB) has been processed to extract a screening protein library (sc-PDB) of 2148 entries.
Eight docking programs (DOCK, FLEXX, FRED, GLIDE, GOLD, SLIDE, SURFLEX, and QXP) that can be used for either single-ligand docking or database screening have been compared for …