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2000
Volume 14, Issue 7
  • ISSN: 0929-8665
  • E-ISSN: 1875-5305

Abstract

We report here an all-atom energy based Monte Carlo docking procedure tested on a dataset of 226 proteinligand complexes. Average root mean square deviation (RMSD) from crystal conformation was observed to be ∼ 0.53 Å. The correlation coefficient (r2) for the predicted binding free energies calculated using the docked structures against experimental binding affinities was 0.72. The docking protocol is web-enabled as a free software at www.scfbioiitd. res.in/dock.

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/content/journals/ppl/10.2174/092986607781483831
2007-07-01
2025-05-23
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/content/journals/ppl/10.2174/092986607781483831
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