Pfizer Global Virtual Library (PGVL): A Chemistry Design Tool Powered by Experimentally Validated Parallel Synthesis Information

详细信息    查看全文

• 作者：Qiyue Hu ; Zhengwei Peng ; Scott C. Sutton ; Jim Na ; Jaroslav Kostrowicki ; Bo Yang ; Thomas Thacher ; Xianjun Kong ; Sarathy Mattaparti ; Joe Zhongxiang Zhou ; Javier Gonzalez ; Michele Ramirez-Weinhouse ; Atsuo Kuki
• 刊名：ACS Combinatorial Science
• 出版年：2012
• 出版时间：November 12, 2012
• 年：2012
• 卷：14
• 期：11
• 页码：579-589
• 全文大小：523K
• 年卷期：v.14,no.11(November 12, 2012)
• ISSN：2156-8944

文摘

An unprecedented amount of parallel synthesis information was accumulated within Pfizer over the past 12 years. This information was captured by an informatics tool known as PGVL (Pfizer Global Virtual Library). PGVL was used for many aspects of drug discovery including automated reactant mining and reaction product formation to build a synthetically feasible virtual compound collection. In this report, PGVL is discussed in detail. The chemistry information within PGVL has been used to extract synthesis and design information using an intuitive desktop Graphic User Interface, PGVL Hub. Several real-case examples of PGVL are also presented.

Keywords:

drug discovery; cheminformatics; molecular design; parallel synthesis; combinatorial library; synthesis protocol; knowledge system; Pfizer Global Virtual Library (PGVL); reactant; product; enumeration; canonical parallel synthetic protocols (CPSP); VL reaction registrars; reaction/protocol developers; automated reactant mining objects (ARM Object); virtual reaction objects (VRXN Object); ; virtual library (VL)