Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches

@article{Katritch2007DiscoveryOS,
  title={Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches},
  author={Vsevolod Katritch and Chelsea M. Byrd and Vladimir Tseitin and Dongcheng Dai and Eugene Raush and Maxim Totrov and Ruben Abagyan and Robert Jordan and Dennis E. Hruby},
  journal={Journal of Computer-Aided Molecular Design},
  year={2007},
  volume={21},
  pages={549 - 558}
}
Essential for viral replication and highly conserved among poxviridae, the vaccinia virus I7L ubiquitin-like proteinase (ULP) is an attractive target for development of smallpox antiviral drugs. At the same time, the I7L proteinase exemplifies several interesting challenges from the rational drug design perspective. In the absence of a published I7L X-ray structure, we have built a detailed 3D model of the I7L ligand binding site (S2–S2′ pocket) based on exceptionally high structural… 
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