Roll: a new algorithm for the detection of protein pockets and cavities with a rolling probe sphere
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概要
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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.
- OXFORD UNIV PRESSの論文
- 2010-01-01
著者
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Yao Min
Faculty Of Adv. Life Sci. Hokkaido Univ.
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Yu Jian
Faculty of Advanced Life Science, Hokkaido University
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Zhou Yong
Zhang Initiative Research Unit, Advanced Science Institute, RIKEN
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Yu Jian
Faculty Of Advanced Life Science Hokkaido University
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Zhou Yong
Zhang Initiative Research Unit Advanced Science Institute Riken
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Tanaka Isao
Faculty Of Advanced Life Science Hokkaido University
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Tanaka Isao
Graduate School Of Life Science Hokkaido University
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