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PGVL Hub: An Integrated Desktop Tool for Medicinal Chemists to Streamline Design and Synthesis of Chemical Libraries and Singleton Compounds

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Chemical Library Design

Part of the book series: Methods in Molecular Biology ((MIMB,volume 685))

Abstract

PGVL Hub is an integrated molecular design desktop tool that has been developed and globally deployed throughout Pfizer discovery research units to streamline the design and synthesis of combinatorial libraries and singleton compounds. This tool supports various workflows for design of singletons, combinatorial libraries, and Markush exemplification. It also leverages the proprietary PGVL virtual space (which contains 1014 molecules spanned by experimentally derived synthesis protocols and suitable reactants) for lead idea generation, lead hopping, and library design. There had been an intense focus on ease of use, good performance and robustness, and synergy with existing desktop tools such as ISIS/Draw and SpotFire. In this chapter we describe the three-tier enterprise software architecture, key data structures that enable a wide variety of design scenarios and workflows, major technical challenges encountered and solved, and lessons learned during its development and deployment throughout its production cycles. In addition, PGVL Hub represents an extendable and enabling platform to support future innovations in library and singleton compound design while being a proven channel to deliver those innovations to medicinal chemists on a global scale.

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Acknowledgments

Over the years, the PGVL development team has received strong support and help from Pfizer research management, PGVL site champions and steering committee, user communities in medicinal chemistry and computational chemistry, research informatics, and sister software development projects. We would like to express our deepest gratitude and apologize for not being able to list all their names explicitly here.

Author information

Authors and Affiliations

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

    Zhengwei Peng, Jaroslav Kostrowicki, Qiyue Hu, James Na & Atsuo Kuki

  2. PGRD-La Jolla, Pfizer Inc., San Diego, CA, USA

    Bo Yang, Sarathy Mattaparti, Thom Shulok, Thomas Thacher, James Kong, Joe Zhongxiang Zhou, David Klatte, Bo Chao, Shogo Ito, John Clark, Nunzio Sciammetta, Bob Coner & Chris Waller

  3. Department of Pharmacology, University of California, San Diego, CA, USA

    Joe Zhongxiang Zhou

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  1. Zhengwei Peng
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  7. Jaroslav Kostrowicki
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  10. Joe Zhongxiang Zhou
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  13. Shogo Ito
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  14. John Clark
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  15. Nunzio Sciammetta
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  16. Bob Coner
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  17. Chris Waller
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  18. Atsuo Kuki
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Editors and Affiliations

  1. , Department of Pharmacology, University of California, La Jolla, 92093, California, USA

    Joe Zhongxiang Zhou

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Peng, Z. et al. (2011). PGVL Hub: An Integrated Desktop Tool for Medicinal Chemists to Streamline Design and Synthesis of Chemical Libraries and Singleton Compounds. In: Zhou, J. (eds) Chemical Library Design. Methods in Molecular Biology, vol 685. Humana Press. https://doi.org/10.1007/978-1-60761-931-4_15

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  • DOI: https://doi.org/10.1007/978-1-60761-931-4_15

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  • Publisher Name: Humana Press

  • Print ISBN: 978-1-60761-930-7

  • Online ISBN: 978-1-60761-931-4

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