open access

https://hdl.handle.net/2115/44622

Roll: a new algorithm for the detection of protein pockets and cavities with a rolling probe sphere

英語

2010-01-01

OXFORD UNIV PRESS

BIOINFORMATICS

26(1)

46-52

Motivation: Prediction of ligand binding sites of proteins is significant as it can provide insight into biological functions and reaction mechanisms of proteins. It is also a prerequisite for protein-ligand docking and an important step in structure-based drug design. Results: We present a new algorithm, Roll, implemented in a program named POCASA, which can predict binding sites by detecting pockets and cavities of proteins with a rolling sphere. To evaluate the performance of POCASA, a test with the same data set as used in several existing methods was carried out. POCASA achieved a high success rate of 77%. In addition, the test results indicated that POCASA can predict good shapes of ligand binding sites.

学術雑誌論文

Accepted Manuscript

This is a pre-copy-editing, author-produced PDF of an article accepted for publication in Bioinformatics following peer review. The definitive publisher-authenticated version Bioinformatics (2010) 26 (1): 46-52. is available online at: http://bioinformatics.oxfordjournals.org/content/26/1/46.full

1367-4803