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Updated: Aug 17, 2026

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
Published on: July 8, 2025
Recent applications of protein crystallography and structure-guided drug design
Shawn P Williams1, Lee F Kuyper, Kenneth H Pearce
1Department of Computational, Analytical and Structural Sciences, GlaxoSmithKline Discovery Research, Research Triangle Park, NC 27709, USA.
Abstract:
Technological advances to increase the throughput of purified protein production and co-crystallization of target proteins with small molecules have helped to solidify the role that structure via crystallography has on drug discovery. Visualization of how drug-like molecules bind to the target protein is a key step in driving follow-up or preclinical chemistry to improve characteristics of the molecule. Using structural information to guide small-molecule design and generate new chemical ideas is now a mainstay in the drug discovery process.
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