2006年1月
Classification of chemical compounds by protein-compound docking for use in designing a focused library
JOURNAL OF MEDICINAL CHEMISTRY
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- 巻
- 49
- 号
- 2
- 開始ページ
- 523
- 終了ページ
- 533
- 記述言語
- 英語
- 掲載種別
- DOI
- 10.1021/jm050480a
- 出版者・発行元
- AMER CHEMICAL SOC
We developed a new method for the classification of chemical compounds and protein pockets and applied it to a random screening experiment for macrophage migration inhibitory factor (MIF). The principal component analysis (PCA) method was applied to the protein-compound interaction matrix, which was given by thorough docking calculations between a set of many protein pockets and chemical compounds. Each compound and protein pocket was depicted as a point in the PCA spaces of compounds and proteins, respectively. This method was applied to distinguish active compounds from negative Compounds of MIF. A random screening experiment for MIF was performed, and our method revealed that the active compounds were localized in the PCA space of compounds, while the negative compounds showed a wide distribution. Furthermore, protein pockets, which bind similar compounds, were classified and were found to form a cluster in the PCA space.
- リンク情報
- ID情報
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- DOI : 10.1021/jm050480a
- ISSN : 0022-2623
- eISSN : 1520-4804
- Web of Science ID : WOS:000234836200014