Discovery and optimization of p38 inhibitors via computer-assisted drug design

…, AD Swinamer, DA Gao, Z Xiong, C Sarko…

Index: Goldberg, Daniel R.; Hao, Ming-Hong; Qian, Kevin C.; Swinamer, Alan D.; Gao, Donghong A.; Xiong, Zhaoming; Sarko, Chris; Berry, Angela; Lord, John; Magolda, Ronald L.; Fadra, Tazmeen; Kroe, Rachel R.; Kukulka, Alison; Madwed, Jeffrey B.; Martin, Leslie; Pargellis, Christopher; Skow, Donna; Song, Jinhua J.; Tan, Zhulin; Torcellini, Carol A.; Zimmitti, Clare S.; Yee, Nathan K.; Moss, Neil Journal of Medicinal Chemistry, 2007 , vol. 50, # 17 p. 4016 - 4026

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Citation Number: 24

Abstract

In considering how best to translate our previously obtained structural information into the design of a new Phe out p38 inhibitor, we felt that computer assisted methods would facilitate the generation of new ideas of how to fill and link between the available binding sites. However, it was not immediately obvious how to design a new group that would ensure binding to p38 in a Phe out manner. We therefore started with a functionality that was already precedented to bind to the region of ...