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Pfizer Global Virtual Library (PGVL): a chemistry design tool powered by experimentally validated parallel synthesis
Qiyue Hu1, Zhengwei Peng, Scott C Sutton
1Pfizer Global Research and Development , La Jolla Laboratories, 10770 Science Center Drive, San Diego, California 92121, United States.
ACS Combinatorial Science
|October 2, 2012
Summary
Pfizer Global Virtual Library (PGVL) captured extensive parallel synthesis data over 12 years. This informatics tool aids drug discovery by building virtual compound libraries and extracting synthesis information via PGVL Hub.
Area of Science:
- Medicinal Chemistry
- cheminformatics
- Drug Discovery Informatics
Background:
- Pfizer has accumulated significant parallel synthesis data over 12 years.
- Effective management and utilization of this data are crucial for drug discovery.
- Existing informatics tools may not fully capture or leverage this synthesis information.
Purpose of the Study:
- To detail the Pfizer Global Virtual Library (PGVL) informatics tool.
- To demonstrate how PGVL facilitates drug discovery processes.
- To present real-world applications of PGVL in chemical synthesis and design.
Main Methods:
- Accumulation of parallel synthesis data over 12 years.
- Development and utilization of the Pfizer Global Virtual Library (PGVL) informatics tool.
- Application of PGVL for automated reactant mining and reaction product formation.
- Extraction of synthesis and design information using the PGVL Hub Graphical User Interface.
Main Results:
- PGVL successfully captured an unprecedented amount of parallel synthesis information.
- The system enabled the construction of a synthetically feasible virtual compound collection.
- PGVL Hub provided an intuitive interface for accessing and utilizing chemical information.
- Real-case examples demonstrated the practical utility of PGVL in drug discovery.
Conclusions:
- PGVL is a powerful informatics tool for managing and leveraging large-scale synthesis data.
- The system significantly enhances drug discovery efforts through automated data mining and virtual library construction.
- PGVL and its associated interface, PGVL Hub, offer valuable insights for chemical synthesis and molecular design.
