利用PGVL Hub设计针对人类Chk1激酶的靶向文库。

Design of targeted libraries against the human Chk1 kinase using PGVL Hub.

作者信息

Peng Zhengwei, Hu Qiyue

机构信息

Pfizer Global Research and Development, La Jolla Laboratories, San Diego, CA, USA.

出版信息

Methods Mol Biol. 2011;685:321-36. doi: 10.1007/978-1-60761-931-4_16.

DOI:10.1007/978-1-60761-931-4_16

PMID:20981531

Abstract

PGVL Hub is a Pfizer internal desktop tool for chemical library and singleton design. In this chapter, we give a short introduction to PGVL Hub, the core workflow it supports, and the rich design capabilities it provides. By re-creating two legacy targeted libraries against the human checkpoint kinase 1 (Chk1) as a showcase, we illustrate how PGVL Hub could be used to help library designers carry out the steps in library design and realize design objectives such as SAR expansion and improvement in both kinase selectivity and compound aqueous solubility. Finally we share several tips about library design and usage of PGVL Hub.

摘要

PGVL Hub是辉瑞公司内部用于化学文库和单一化合物设计的桌面工具。在本章中，我们将简要介绍PGVL Hub、它所支持的核心工作流程以及它所提供的丰富设计功能。通过重新创建两个针对人类检查点激酶1（Chk1）的传统靶向文库作为示例，我们展示了如何使用PGVL Hub来帮助文库设计人员执行文库设计中的各个步骤，并实现诸如构效关系扩展以及激酶选择性和化合物水溶性改进等设计目标。最后，我们分享一些关于文库设计和PGVL Hub使用的技巧。