title: PGVL Hub: An integrated desktop tool for medicinal chemists to streamline design and synthesis of chemical libraries and singleton compounds.
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 10(14) 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.
authors.affiliation: Pfizer Global Research and Development, La Jolla Laboratories, San Diego, CA, USA.
authors.forename: Zhengwei
authors.initials: Z
authors.lastname: Peng
authors.forename: Bo
authors.initials: B
authors.lastname: Yang
authors.forename: Sarathy
authors.initials: S
authors.lastname: Mattaparti
authors.forename: Thom
authors.initials: T
authors.lastname: Shulok
authors.forename: Thomas
authors.initials: T
authors.lastname: Thacher
authors.forename: James
authors.initials: J
authors.lastname: Kong
authors.forename: Jaroslav
authors.initials: J
authors.lastname: Kostrowicki
authors.forename: Qiyue
authors.initials: Q
authors.lastname: Hu
authors.forename: James
authors.initials: J
authors.lastname: Na
authors.forename: Joe Zhongxiang
authors.initials: JZ
authors.lastname: Zhou
authors.forename: David
authors.initials: D
authors.lastname: Klatte
authors.forename: Bo
authors.initials: B
authors.lastname: Chao
authors.forename: Shogo
authors.initials: S
authors.lastname: Ito
authors.forename: John
authors.initials: J
authors.lastname: Clark
authors.forename: Nunzio
authors.initials: N
authors.lastname: Sciammetta
authors.forename: Bob
authors.initials: B
authors.lastname: Coner
authors.forename: Chris
authors.initials: C
authors.lastname: Waller
authors.forename: Atsuo
authors.initials: A
authors.lastname: Kuki
mesh_terms: D002626:Chemistry, Pharmaceutical / Q000379:methods*; D057225:Data Mining; D055808:Drug Discovery / Q000379:methods*; D004345:Drug Industry; D054852:Small Molecule Libraries / Q000138:chemical synthesis* / Q000737:chemistry*; D012984:Software; D014584:User-Computer Interface
chemical_list: D054852:Small Molecule Libraries