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

被引：0

作者：

Gupta, A. ^{[1
,2
]}

Gandhimathi, A. ^{[1
,2
]}

Sharma, P. ^{[1
,2
]}

Jayaram, B. ^{[1
,2
]}

机构：

[1] Indian Inst Technol, Dept Chem, New Delhi 110016, India

[2] Indian Inst Technol, Supercomp Facil Bioinformat & Computat Biol, New Delhi 110016, India

来源：

PROTEIN AND PEPTIDE LETTERS | 2007年 / 14卷 / 07期

关键词：

energy based scoring; computer aided drug design (CADD); Monte Carlo docking; binding affinity; cluster computing;

D O I：

暂无

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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 similar to 0.53 angstrom. 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.

引用

页码：632 / 646

页数：15

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