「Biophysics and Physicobiology」に 〈Special Issue: "Protein-Ligand Interactions"〉 Tatsuya Okuno et al. “Importance of consensus region of multiple-ligand templates in a virtual screening method”を掲載
2016 July 15 BPPB
日本生物物理学会欧文誌［Biophysics and Physicobiology］に以下の論文が新規掲載されました。
Tatsuya Okuno, Koya Kato, Shintaro Minami, Tomoki P. Terada, Masaki Sasai, George Chikenji
“Importance of consensus region of multiple-ligand templates in a virtual screening method”
【Significance】
Importance of consensus region of multiple-ligand templates in a virtual screening method
Virtual Screening (VS) is an important tool in a drug discovery process. Recently, we developed a new VS method, VS-APPLE, which was shown to be one of the best method according to the area under the curve metric. As the likeliness of being active, VS-APPLE uses 3D similarity between a test compound and a multiple-ligand template, which is constructed from multiple known actives. This paper examines what factors of a multiple-ligand template in VS-APPLE are important for accurate screening and shows that consensus region of the multiple-ligand templates is the key for high performance.
Biophysics and Physicobiology, Vol.13, pp. 149-156
URL:https://www.jstage.jst.go.jp/article/biophysico/13/0/13_149/_article
