Literature DB >> 17897088

ParDOCK: an all atom energy based Monte Carlo docking protocol for protein-ligand complexes.

A Gupta1, A Gandhimathi, P Sharma, B Jayaram.   

Abstract

We report here an all-atom energy based Monte Carlo docking procedure tested on a dataset of 226 protein-ligand complexes. Average root mean square deviation (RMSD) from crystal conformation was observed to be approximately 0.53 A. The correlation coefficient (r(2)) 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.scfbio-iitd.res.in/dock.

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Year:  2007        PMID： 17897088     DOI： 10.2174/092986607781483831

Source DB:  PubMed          Journal:  Protein Pept Lett        ISSN： 0929-8665            Impact factor:   1.890


  29 in total

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