Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 60, Issue 12, Pages 5900-5906Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.0c00767
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Funding
- National Key Research and Development Plan [2016YFA0501700]
- National Natural Science Foundation of China [91753103, 21933010]
- Laboratory and Equipment Management Office of ECNU
- Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development RD Program
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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.
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