Additivity in the analysis and design of HIV protease inhibitors.

@article{Jorissen2009AdditivityIT,
  title={Additivity in the analysis and design of HIV protease inhibitors.},
  author={Robert N Jorissen and G. S. Kiran Kumar Reddy and Akbar Ali and Michael D. Altman and Sripriya Chellappan and Saima Ghafoor Anjum and Bruce Tidor and Celia A Schiffer and Tariq M Rana and Michael K. Gilson},
  journal={Journal of medicinal chemistry},
  year={2009},
  volume={52 3},
  pages={737-54}
}
We explore the applicability of an additive treatment of substituent effects to the analysis and design of HIV protease inhibitors. Affinity data for a set of inhibitors with a common chemical framework were analyzed to provide estimates of the free energy contribution of each chemical substituent. These estimates were then used to design new inhibitors whose high affinities were confirmed by synthesis and experimental testing. Derivations of additive models by least-squares and ridge… CONTINUE READING

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