Development of Computational Approaches with a Fragment-Based Drug Design Strategy: In Silico Hsp90 Inhibitors Discovery

A semi-exhaustive approach and a heuristic search algorithm use a fragment-based drug design (FBDD) strategy for designing new inhibitors in an in silico process. A deconstruction reconstruction process uses a set of known Hsp90 ligands for generating new ones. The deconstruction process consists of cutting off a known ligand in fragments. The reconstruction process consists of coupling fragments to develop a new set of ligands. For evaluating the approaches, we compare the binding energy of the new ligands with the known ligands.

Automated summary

The study utilizes a fragment-based drug design strategy and heuristic search algorithm to design new inhibitors by deconstructing known ligands and reassembling fragments to generate new ligands. Evaluation of the approaches involves comparing the binding energy of the new ligands with the known ligands.