A new method for induced fit docking (GENIUS) and its application to virtual screening of novel HCV NS3-4A protease inhibitors

…, N Sakamoto, Y Watanabe, R Arai, H Umeyama…

Index: Takaya, Daisuke; Yamashita, Atsuya; Kamijo, Kazue; Gomi, Junko; Ito, Masahiko; Maekawa, Shinya; Enomoto, Nobuyuki; Sakamoto, Naoya; Watanabe, Yoshiaki; Arai, Ryoichi; Umeyama, Hideaki; Honma, Teruki; Matsumoto, Takehisa; Yokoyama, Shigeyuki Bioorganic and Medicinal Chemistry, 2011 , vol. 19, # 22 p. 6892 - 6905

Full Text: HTML

Citation Number: 21

Abstract

Hepatitis C virus (HCV) is an etiologic agent of chronic liver disease, and approximately 170 million people worldwide are infected with the virus. HCV NS3-4A serine protease is essential for the replication of this virus, and thus has been investigated as an attractive target for anti-HCV drugs. In this study, we developed our new induced-fit docking program (genius), and applied it to the discovery of a new class of NS3-4A protease inhibitors ( ...