Discovery of novel low molecular weight inhibitors of IMPDH via virtual needle screening

被引：34

作者：

Pickett, SD ^{[1
]}

Sherborne, BS ^{[1
]}

Wilkinson, T ^{[1
]}

Bennett, J ^{[1
]}

Borkakoti, N ^{[1
]}

Broadhurst, M ^{[1
]}

Hurst, D ^{[1
]}

Kilford, I ^{[1
]}

McKinnell, M ^{[1
]}

Jones, PS ^{[1
]}

机构：

[1] Roche Discovery Welwyn, Welwyn Garden City AL7 3AY, Herts, England

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2003年 / 13卷 / 10期

关键词：

D O I：

10.1016/S0960-894X(03)00237-3

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Novel, low molecular weight inhibitors of IMPDH have been discovered through the application of a validated virtual screening protocol. A series of 21 IMPDH inhibitors were used to validate the docking procedure. Application of this procedure to the selection of compounds for screening from an in-house database resulted in a 50-fold reduction in the size of the screening set (3425 to 74 compounds) and gave a hit-rate of 10% on biological evaluation. (C) 2003 Elsevier Science Ltd. All rights reserved.

引用

页码：1691 / 1694

页数：4

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