FragRep: A Web Server for Structure-Based Drug Design by Fragment Replacement.

Abstract

The design of efficient computational tools for structure-guided ligand design is essential for the drug discovery process. We hereby present FragRep, a new web server for structure-based ligand design by fragment replacement. The input is a protein and a ligand structure, either from protein data bank or from molecular docking. Users can choose specific substructures they want to modify. The server tries to find suitable fragments that not only meet the geometric requirements of the remaining part of the ligand but also fit well with local protein environments. FragRep is a powerful computational tool for the rapid generation of ligand design ideas; either in scaffold hopping or bioisosteric replacing. The FragRep Server is freely available to researchers and can be accessed at http://xundrug.cn/fragrep.